(2S)-2-[[(2S,5S)-2-butan-2-yl-7-carboxy-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]hexanedioic acid;(4S,7R)-7-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanedioic acid;1-[[(2S,5S)-6-carboxy-5-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxo-2-prop-2-ynylhexanoyl]amino]cyclohexane-1-carboxylic acid;1-[(3S)-6-carboxy-3-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-2-oxohexyl]cyclohexane-1-carboxylic acid;methane

C186H247N25O42 — CID 163542826

IUPAC(2S)-2-[[(2S,5S)-2-butan-2-yl-7-carboxy-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]hexanedioic acid;(4S,7R)-7-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanedioic acid;1-[[(2S,5S)-6-carboxy-5-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxo-2-prop-2-ynylhexanoyl]amino]cyclohexane-1-carboxylic acid;1-[(3S)-6-carboxy-3-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-2-oxohexyl]cyclohexane-1-carboxylic acid;methane
SMILESC.C.C.C.C#CC[C@@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)NC1(C(=O)O)CCCCC1.CCC(C)[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c1cccnc1)CC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CCCC(=O)O)C(=O)O.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)CC(CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc1.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)CC(CCCCNC(=O)CCc2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)CC2(C(=O)O)CCCCC2)cc1
InChIInChI=1S/C49H62N6O12.C48H61N9O12.C45H57N5O9.C40H51N5O9.4CH4/c1-4-31(2)38(47(64)54-41(48(65)66)15-9-16-44(59)60)29-42(57)40(22-24-45(61)62)53-46(63)35(13-7-8-26-51-43(58)23-19-34-12-10-25-50-30-34)28-37(56)27-33-17-20-36(21-18-33)52-49(67)55-39-14-6-5-11-32(39)3;1-30-8-2-3-11-37(30)57-48(69)54-35-17-13-31(14-18-35)26-36(58)27-33(10-4-5-24-52-41(60)20-15-32-9-6-23-51-29-32)44(65)55-38(19-22-43(63)64)40(59)28-34(16-21-42(61)62)45(66)56-39(46(67)68)12-7-25-53-47(49)50;1-31-11-3-4-14-37(31)50-44(59)48-35-20-17-32(18-21-35)27-36(51)28-34(13-5-8-26-47-40(53)22-19-33-12-10-25-46-30-33)42(56)49-38(15-9-16-41(54)55)39(52)29-45(43(57)58)23-6-2-7-24-45;1-6-12-28(36(50)44-40(38(52)53)19-10-7-11-20-40)23-33(46)31(24-35(48)49)42-37(51)32(21-25(2)3)45(5)34(47)22-27-15-17-29(18-16-27)41-39(54)43-30-14-9-8-13-26(30)4;;;;/h5-6,10-12,14,17-21,23,25,30-31,35,38,40-41H,4,7-9,13,15-16,22,24,26-29H2,1-3H3,(H,51,58)(H,53,63)(H,54,64)(H,59,60)(H,61,62)(H,65,66)(H2,52,55,67);2-3,6,8-9,11,13-15,17-18,20,23,29,33-34,38-39H,4-5,7,10,12,16,19,21-22,24-28H2,1H3,(H,52,60)(H,55,65)(H,56,66)(H,61,62)(H,63,64)(H,67,68)(H4,49,50,53)(H2,54,57,69);3-4,10-12,14,17-18,20-21,25,30,34,38H,2,5-9,13,15-16,19,22-24,26-29H2,1H3,(H,47,53)(H,49,56)(H,54,55)(H,57,58)(H2,48,50,59);1,8-9,13-18,25,28,31-32H,7,10-12,19-24H2,2-5H3,(H,42,51)(H,44,50)(H,48,49)(H,52,53)(H2,41,43,54);4*1H4/b23-19+;20-15+;;;;;;/t31?,35-,38+,40+,41+;33?,34-,38+,39+;34?,38-;28-,31-,32-;;;;/m1100..../s1
InChIKeyFCOMJMGJDBVWPU-OZZWJUJASA-N
MW3505.15 g/mol
LogP23.38
Rot. Bonds103

About (2S)-2-[[(2S,5S)-2-butan-2-yl-7-carboxy-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]hexanedioic acid;(4S,7R)-7-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanedioic acid;1-[[(2S,5S)-6-carboxy-5-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxo-2-prop-2-ynylhexanoyl]amino]cyclohexane-1-carboxylic acid;1-[(3S)-6-carboxy-3-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-2-oxohexyl]cyclohexane-1-carboxylic acid;methane

(2S)-2-[[(2S,5S)-2-butan-2-yl-7-carboxy-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]hexanedioic acid;(4S,7R)-7-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanedioic acid;1-[[(2S,5S)-6-carboxy-5-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxo-2-prop-2-ynylhexanoyl]amino]cyclohexane-1-carboxylic acid;1-[(3S)-6-carboxy-3-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-2-oxohexyl]cyclohexane-1-carboxylic acid;methane (PubChem CID 163542826) has the molecular formula C186H247N25O42 and a molecular weight of 3505.15 g/mol. Its IUPAC name is (2S)-2-[[(2S,5S)-2-butan-2-yl-7-carboxy-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]hexanedioic acid;(4S,7R)-7-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanedioic acid;1-[[(2S,5S)-6-carboxy-5-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxo-2-prop-2-ynylhexanoyl]amino]cyclohexane-1-carboxylic acid;1-[(3S)-6-carboxy-3-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-2-oxohexyl]cyclohexane-1-carboxylic acid;methane.

Molecular Properties

Compound Name(2S)-2-[[(2S,5S)-2-butan-2-yl-7-carboxy-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]hexanedioic acid;(4S,7R)-7-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanedioic acid;1-[[(2S,5S)-6-carboxy-5-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxo-2-prop-2-ynylhexanoyl]amino]cyclohexane-1-carboxylic acid;1-[(3S)-6-carboxy-3-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-2-oxohexyl]cyclohexane-1-carboxylic acid;methane
PubChem CID163542826
Molecular FormulaC186H247N25O42
Molecular Weight3505.15 g/mol
Exact Mass3502.80
IUPAC Name(2S)-2-[[(2S,5S)-2-butan-2-yl-7-carboxy-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]hexanedioic acid;(4S,7R)-7-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanedioic acid;1-[[(2S,5S)-6-carboxy-5-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxo-2-prop-2-ynylhexanoyl]amino]cyclohexane-1-carboxylic acid;1-[(3S)-6-carboxy-3-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-2-oxohexyl]cyclohexane-1-carboxylic acid;methane
SMILESC.C.C.C.C#CC[C@@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)NC1(C(=O)O)CCCCC1.CCC(C)[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c1cccnc1)CC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CCCC(=O)O)C(=O)O.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)CC(CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc1.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)CC(CCCCNC(=O)CCc2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)CC2(C(=O)O)CCCCC2)cc1
InChIInChI=1S/C49H62N6O12.C48H61N9O12.C45H57N5O9.C40H51N5O9.4CH4/c1-4-31(2)38(47(64)54-41(48(65)66)15-9-16-44(59)60)29-42(57)40(22-24-45(61)62)53-46(63)35(13-7-8-26-51-43(58)23-19-34-12-10-25-50-30-34)28-37(56)27-33-17-20-36(21-18-33)52-49(67)55-39-14-6-5-11-32(39)3;1-30-8-2-3-11-37(30)57-48(69)54-35-17-13-31(14-18-35)26-36(58)27-33(10-4-5-24-52-41(60)20-15-32-9-6-23-51-29-32)44(65)55-38(19-22-43(63)64)40(59)28-34(16-21-42(61)62)45(66)56-39(46(67)68)12-7-25-53-47(49)50;1-31-11-3-4-14-37(31)50-44(59)48-35-20-17-32(18-21-35)27-36(51)28-34(13-5-8-26-47-40(53)22-19-33-12-10-25-46-30-33)42(56)49-38(15-9-16-41(54)55)39(52)29-45(43(57)58)23-6-2-7-24-45;1-6-12-28(36(50)44-40(38(52)53)19-10-7-11-20-40)23-33(46)31(24-35(48)49)42-37(51)32(21-25(2)3)45(5)34(47)22-27-15-17-29(18-16-27)41-39(54)43-30-14-9-8-13-26(30)4;;;;/h5-6,10-12,14,17-21,23,25,30-31,35,38,40-41H,4,7-9,13,15-16,22,24,26-29H2,1-3H3,(H,51,58)(H,53,63)(H,54,64)(H,59,60)(H,61,62)(H,65,66)(H2,52,55,67);2-3,6,8-9,11,13-15,17-18,20,23,29,33-34,38-39H,4-5,7,10,12,16,19,21-22,24-28H2,1H3,(H,52,60)(H,55,65)(H,56,66)(H,61,62)(H,63,64)(H,67,68)(H4,49,50,53)(H2,54,57,69);3-4,10-12,14,17-18,20-21,25,30,34,38H,2,5-9,13,15-16,19,22-24,26-29H2,1H3,(H,47,53)(H,49,56)(H,54,55)(H,57,58)(H2,48,50,59);1,8-9,13-18,25,28,31-32H,7,10-12,19-24H2,2-5H3,(H,42,51)(H,44,50)(H,48,49)(H,52,53)(H2,41,43,54);4*1H4/b23-19+;20-15+;;;;;;/t31?,35-,38+,40+,41+;33?,34-,38+,39+;34?,38-;28-,31-,32-;;;;/m1100..../s1
InChIKeyFCOMJMGJDBVWPU-OZZWJUJASA-N
XLogP23.38
TPSA1071.39 Ų
H-Bond Donors30
H-Bond Acceptors36
Rotatable Bonds103
Heavy Atoms253
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003505.15
LogP ≤ 523.38
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S,5S)-2-butan-2-yl-7-carboxy-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]hexanedioic acid;(4S,7R)-7-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanedioic acid;1-[[(2S,5S)-6-carboxy-5-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxo-2-prop-2-ynylhexanoyl]amino]cyclohexane-1-carboxylic acid;1-[(3S)-6-carboxy-3-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-2-oxohexyl]cyclohexane-1-carboxylic acid;methane with MolForge

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Launch Full Analysis

Related Compounds

(4S,7S)-7-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-8-methyl-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanoic acid
CID 163683529
(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-6-oxohexanoic acid;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid;(2S)-2-methyl-6-(3-pyridin-3-ylpropanoylamino)hexanoic acid;4-oxo-7-(2-propoxyethoxy)heptanoic acid
CID 163728825
(5R,8S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-8-[[2-[4-[3-(2-methylphenyl)-2-oxopropyl]phenyl]acetyl]amino]-7-oxo-12-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]dodecanoic acid
CID 157161942
(5S,8R)-9-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-8-[(4-methylphenyl)methyl]-6,9-dioxononanoic acid
CID 163688852
1-[[(2S)-6,6-dihydroxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxamide
CID 24821055
(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
CID 129261187
[4-[[1-[5-[[(5S)-6-amino-5-[[4-[2-[2-[2-[[4-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-5-oxopentyl]triazol-4-yl]methoxycarbonylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium
CID 126552045
5-[[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 170169275
(4S)-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-4-[[(2S)-6-[[(2E,4E,6Z)-4-methyl-7-(methylideneamino)hepta-2,4,6-trienoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 166896492
(5S)-5-[[(2S)-2-[[2-[4-(1,3-benzoxazol-2-ylamino)phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-[(1-carbamoylcyclohexyl)amino]-6-oxohexanoic acid
CID 25185732
(4S,7S)-8-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-4-oxopentanoyl]amino]-7-(hydroxymethyl)-5,8-dioxooctanoic acid
CID 163420265
(5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1H-benzimidazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
CID 23648176

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,5S)-2-butan-2-yl-7-carboxy-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]hexanedioic acid;(4S,7R)-7-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanedioic acid;1-[[(2S,5S)-6-carboxy-5-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxo-2-prop-2-ynylhexanoyl]amino]cyclohexane-1-carboxylic acid;1-[(3S)-6-carboxy-3-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-2-oxohexyl]cyclohexane-1-carboxylic acid;methane?
The IUPAC name of (2S)-2-[[(2S,5S)-2-butan-2-yl-7-carboxy-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]hexanedioic acid;(4S,7R)-7-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanedioic acid;1-[[(2S,5S)-6-carboxy-5-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxo-2-prop-2-ynylhexanoyl]amino]cyclohexane-1-carboxylic acid;1-[(3S)-6-carboxy-3-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-2-oxohexyl]cyclohexane-1-carboxylic acid;methane (CID 163542826) is (2S)-2-[[(2S,5S)-2-butan-2-yl-7-carboxy-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]hexanedioic acid;(4S,7R)-7-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanedioic acid;1-[[(2S,5S)-6-carboxy-5-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxo-2-prop-2-ynylhexanoyl]amino]cyclohexane-1-carboxylic acid;1-[(3S)-6-carboxy-3-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-2-oxohexyl]cyclohexane-1-carboxylic acid;methane.
What is the SMILES notation for (2S)-2-[[(2S,5S)-2-butan-2-yl-7-carboxy-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]hexanedioic acid;(4S,7R)-7-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanedioic acid;1-[[(2S,5S)-6-carboxy-5-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxo-2-prop-2-ynylhexanoyl]amino]cyclohexane-1-carboxylic acid;1-[(3S)-6-carboxy-3-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-2-oxohexyl]cyclohexane-1-carboxylic acid;methane?
The canonical SMILES for (2S)-2-[[(2S,5S)-2-butan-2-yl-7-carboxy-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]hexanedioic acid;(4S,7R)-7-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanedioic acid;1-[[(2S,5S)-6-carboxy-5-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxo-2-prop-2-ynylhexanoyl]amino]cyclohexane-1-carboxylic acid;1-[(3S)-6-carboxy-3-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-2-oxohexyl]cyclohexane-1-carboxylic acid;methane is C.C.C.C.C#CC[C@@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)NC1(C(=O)O)CCCCC1.CCC(C)[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c1cccnc1)CC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CCCC(=O)O)C(=O)O.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)CC(CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc1.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)CC(CCCCNC(=O)CCc2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)CC2(C(=O)O)CCCCC2)cc1.
What is the InChIKey of (2S)-2-[[(2S,5S)-2-butan-2-yl-7-carboxy-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]hexanedioic acid;(4S,7R)-7-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanedioic acid;1-[[(2S,5S)-6-carboxy-5-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxo-2-prop-2-ynylhexanoyl]amino]cyclohexane-1-carboxylic acid;1-[(3S)-6-carboxy-3-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-2-oxohexyl]cyclohexane-1-carboxylic acid;methane?
The InChIKey is FCOMJMGJDBVWPU-OZZWJUJASA-N. The full InChI is InChI=1S/C49H62N6O12.C48H61N9O12.C45H57N5O9.C40H51N5O9.4CH4/c1-4-31(2)38(47(64)54-41(48(65)66)15-9-16-44(59)60)29-42(57)40(22-24-45(61)62)53-46(63)35(13-7-8-26-51-43(58)23-19-34-12-10-25-50-30-34)28-37(56)27-33-17-20-36(21-18-33)52-49(67)55-39-14-6-5-11-32(39)3;1-30-8-2-3-11-37(30)57-48(69)54-35-17-13-31(14-18-35)26-36(58)27-33(10-4-5-24-52-41(60)20-15-32-9-6-23-51-29-32)44(65)55-38(19-22-43(63)64)40(59)28-34(16-21-42(61)62)45(66)56-39(46(67)68)12-7-25-53-47(49)50;1-31-11-3-4-14-37(31)50-44(59)48-35-20-17-32(18-21-35)27-36(51)28-34(13-5-8-26-47-40(53)22-19-33-12-10-25-46-30-33)42(56)49-38(15-9-16-41(54)55)39(52)29-45(43(57)58)23-6-2-7-24-45;1-6-12-28(36(50)44-40(38(52)53)19-10-7-11-20-40)23-33(46)31(24-35(48)49)42-37(51)32(21-25(2)3)45(5)34(47)22-27-15-17-29(18-16-27)41-39(54)43-30-14-9-8-13-26(30)4;;;;/h5-6,10-12,14,17-21,23,25,30-31,35,38,40-41H,4,7-9,13,15-16,22,24,26-29H2,1-3H3,(H,51,58)(H,53,63)(H,54,64)(H,59,60)(H,61,62)(H,65,66)(H2,52,55,67);2-3,6,8-9,11,13-15,17-18,20,23,29,33-34,38-39H,4-5,7,10,12,16,19,21-22,24-28H2,1H3,(H,52,60)(H,55,65)(H,56,66)(H,61,62)(H,63,64)(H,67,68)(H4,49,50,53)(H2,54,57,69);3-4,10-12,14,17-18,20-21,25,30,34,38H,2,5-9,13,15-16,19,22-24,26-29H2,1H3,(H,47,53)(H,49,56)(H,54,55)(H,57,58)(H2,48,50,59);1,8-9,13-18,25,28,31-32H,7,10-12,19-24H2,2-5H3,(H,42,51)(H,44,50)(H,48,49)(H,52,53)(H2,41,43,54);4*1H4/b23-19+;20-15+;;;;;;/t31?,35-,38+,40+,41+;33?,34-,38+,39+;34?,38-;28-,31-,32-;;;;/m1100..../s1.
What are the key properties of (2S)-2-[[(2S,5S)-2-butan-2-yl-7-carboxy-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]hexanedioic acid;(4S,7R)-7-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanedioic acid;1-[[(2S,5S)-6-carboxy-5-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxo-2-prop-2-ynylhexanoyl]amino]cyclohexane-1-carboxylic acid;1-[(3S)-6-carboxy-3-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-2-oxohexyl]cyclohexane-1-carboxylic acid;methane?
(2S)-2-[[(2S,5S)-2-butan-2-yl-7-carboxy-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]hexanedioic acid;(4S,7R)-7-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanedioic acid;1-[[(2S,5S)-6-carboxy-5-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxo-2-prop-2-ynylhexanoyl]amino]cyclohexane-1-carboxylic acid;1-[(3S)-6-carboxy-3-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-2-oxohexyl]cyclohexane-1-carboxylic acid;methane has a molecular weight of 3505.15 g/mol, XLogP of 23.38, 103 rotatable bonds, 30 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,5S)-2-butan-2-yl-7-carboxy-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]hexanedioic acid;(4S,7R)-7-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanedioic acid;1-[[(2S,5S)-6-carboxy-5-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxo-2-prop-2-ynylhexanoyl]amino]cyclohexane-1-carboxylic acid;1-[(3S)-6-carboxy-3-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-2-oxohexyl]cyclohexane-1-carboxylic acid;methane is sourced from PubChem (CID 163542826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).