(4S,7S)-10-amino-7-[[(2S,5S)-5-[[(2S,5S)-9-amino-5-[[(5S)-9-amino-5-[[(2S)-5-amino-2-methylpentanoyl]amino]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-4-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6,10-dioxodecanoic acid;(2S,5S)-N-[(2S,5S)-9-amino-1-[[(5S)-9-amino-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1,4-dioxononan-5-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]-5-[[(2R)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-2-(2-methylpropyl)-4-oxooctanediamide;N-[(3S,6S)-6-[[5-[[(4S)-8-amino-3-oxooctan-4-yl]amino]-2,5-dioxopentyl]carbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]hexadecanamide

C157H259N21O31 — CID 169425897

IUPAC(4S,7S)-10-amino-7-[[(2S,5S)-5-[[(2S,5S)-9-amino-5-[[(5S)-9-amino-5-[[(2S)-5-amino-2-methylpentanoyl]amino]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-4-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6,10-dioxodecanoic acid;(2S,5S)-N-[(2S,5S)-9-amino-1-[[(5S)-9-amino-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1,4-dioxononan-5-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]-5-[[(2R)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-2-(2-methylpropyl)-4-oxooctanediamide;N-[(3S,6S)-6-[[5-[[(4S)-8-amino-3-oxooctan-4-yl]amino]-2,5-dioxopentyl]carbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]hexadecanamide
SMILESCCC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)[C@@H](NC(=O)[C@H](CC(=O)[C@H](CCCCN)NC(=O)CCC(=O)[C@H](CCCCN)NC(=O)[C@@H](C)CCCN)CC(C)C)C(C)O)Cc1c[nH]c2ccccc12.CCC(C)[C@H](NC(=O)CCC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)Cc1ccc(O)cc1)CC(C)C)Cc1ccc(O)cc1)C(C)=O.CCCCCCCCCCCCCCCC(=O)NC(C(=O)CC(C(=O)NCC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)CC)C(C)C)C(C)C
InChIInChI=1S/C63H102N10O14.C54H83N7O11.C40H74N4O6/c1-8-51(75)50(31-38(4)5)72-61(85)41(21-26-58(82)83)33-53(77)49(22-24-56(67)80)71-62(86)43(32-44-36-68-46-18-10-9-17-45(44)46)35-55(79)59(40(7)74)73-63(87)42(30-37(2)3)34-54(78)48(20-12-14-28-65)69-57(81)25-23-52(76)47(19-11-13-27-64)70-60(84)39(6)16-15-29-66;1-7-34(4)51(36(6)62)61-50(69)25-23-46(65)43(12-8-10-26-55)59-54(72)40(30-38-16-20-42(64)21-17-38)32-47(66)44(13-9-11-27-56)60-53(71)39(28-33(2)3)31-48(67)45(22-24-49(57)68)58-52(70)35(5)29-37-14-18-41(63)19-15-37;1-7-9-10-11-12-13-14-15-16-17-18-19-20-24-37(48)44-39(31(5)6)36(47)28-33(30(3)4)40(50)42-29-32(45)25-26-38(49)43-34(35(46)8-2)23-21-22-27-41/h9-10,17-18,36-43,47-50,59,68,74H,8,11-16,19-35,64-66H2,1-7H3,(H2,67,80)(H,69,81)(H,70,84)(H,71,86)(H,72,85)(H,73,87)(H,82,83);14-21,33-35,39-40,43-45,51,63-64H,7-13,22-32,55-56H2,1-6H3,(H2,57,68)(H,58,70)(H,59,72)(H,60,71)(H,61,69);30-31,33-34,39H,7-29,41H2,1-6H3,(H,42,50)(H,43,49)(H,44,48)/t39-,40?,41-,42-,43-,47-,48-,49-,50-,59-;34?,35-,39+,40+,43+,44+,45+,51+;33?,34-,39?/m010/s1
InChIKeyHYZGVYIFTSPNCP-IFRCOSFXSA-N
MW2936.91 g/mol
LogP14.49
Rot. Bonds118

About (4S,7S)-10-amino-7-[[(2S,5S)-5-[[(2S,5S)-9-amino-5-[[(5S)-9-amino-5-[[(2S)-5-amino-2-methylpentanoyl]amino]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-4-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6,10-dioxodecanoic acid;(2S,5S)-N-[(2S,5S)-9-amino-1-[[(5S)-9-amino-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1,4-dioxononan-5-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]-5-[[(2R)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-2-(2-methylpropyl)-4-oxooctanediamide;N-[(3S,6S)-6-[[5-[[(4S)-8-amino-3-oxooctan-4-yl]amino]-2,5-dioxopentyl]carbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]hexadecanamide

(4S,7S)-10-amino-7-[[(2S,5S)-5-[[(2S,5S)-9-amino-5-[[(5S)-9-amino-5-[[(2S)-5-amino-2-methylpentanoyl]amino]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-4-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6,10-dioxodecanoic acid;(2S,5S)-N-[(2S,5S)-9-amino-1-[[(5S)-9-amino-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1,4-dioxononan-5-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]-5-[[(2R)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-2-(2-methylpropyl)-4-oxooctanediamide;N-[(3S,6S)-6-[[5-[[(4S)-8-amino-3-oxooctan-4-yl]amino]-2,5-dioxopentyl]carbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]hexadecanamide (PubChem CID 169425897) has the molecular formula C157H259N21O31 and a molecular weight of 2936.91 g/mol. Its IUPAC name is (4S,7S)-10-amino-7-[[(2S,5S)-5-[[(2S,5S)-9-amino-5-[[(5S)-9-amino-5-[[(2S)-5-amino-2-methylpentanoyl]amino]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-4-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6,10-dioxodecanoic acid;(2S,5S)-N-[(2S,5S)-9-amino-1-[[(5S)-9-amino-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1,4-dioxononan-5-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]-5-[[(2R)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-2-(2-methylpropyl)-4-oxooctanediamide;N-[(3S,6S)-6-[[5-[[(4S)-8-amino-3-oxooctan-4-yl]amino]-2,5-dioxopentyl]carbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]hexadecanamide.

Molecular Properties

Compound Name(4S,7S)-10-amino-7-[[(2S,5S)-5-[[(2S,5S)-9-amino-5-[[(5S)-9-amino-5-[[(2S)-5-amino-2-methylpentanoyl]amino]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-4-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6,10-dioxodecanoic acid;(2S,5S)-N-[(2S,5S)-9-amino-1-[[(5S)-9-amino-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1,4-dioxononan-5-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]-5-[[(2R)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-2-(2-methylpropyl)-4-oxooctanediamide;N-[(3S,6S)-6-[[5-[[(4S)-8-amino-3-oxooctan-4-yl]amino]-2,5-dioxopentyl]carbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]hexadecanamide
PubChem CID169425897
Molecular FormulaC157H259N21O31
Molecular Weight2936.91 g/mol
Exact Mass2934.93
IUPAC Name(4S,7S)-10-amino-7-[[(2S,5S)-5-[[(2S,5S)-9-amino-5-[[(5S)-9-amino-5-[[(2S)-5-amino-2-methylpentanoyl]amino]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-4-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6,10-dioxodecanoic acid;(2S,5S)-N-[(2S,5S)-9-amino-1-[[(5S)-9-amino-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1,4-dioxononan-5-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]-5-[[(2R)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-2-(2-methylpropyl)-4-oxooctanediamide;N-[(3S,6S)-6-[[5-[[(4S)-8-amino-3-oxooctan-4-yl]amino]-2,5-dioxopentyl]carbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]hexadecanamide
SMILESCCC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)[C@@H](NC(=O)[C@H](CC(=O)[C@H](CCCCN)NC(=O)CCC(=O)[C@H](CCCCN)NC(=O)[C@@H](C)CCCN)CC(C)C)C(C)O)Cc1c[nH]c2ccccc12.CCC(C)[C@H](NC(=O)CCC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)Cc1ccc(O)cc1)CC(C)C)Cc1ccc(O)cc1)C(C)=O.CCCCCCCCCCCCCCCC(=O)NC(C(=O)CC(C(=O)NCC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)CC)C(C)C)C(C)C
InChIInChI=1S/C63H102N10O14.C54H83N7O11.C40H74N4O6/c1-8-51(75)50(31-38(4)5)72-61(85)41(21-26-58(82)83)33-53(77)49(22-24-56(67)80)71-62(86)43(32-44-36-68-46-18-10-9-17-45(44)46)35-55(79)59(40(7)74)73-63(87)42(30-37(2)3)34-54(78)48(20-12-14-28-65)69-57(81)25-23-52(76)47(19-11-13-27-64)70-60(84)39(6)16-15-29-66;1-7-34(4)51(36(6)62)61-50(69)25-23-46(65)43(12-8-10-26-55)59-54(72)40(30-38-16-20-42(64)21-17-38)32-47(66)44(13-9-11-27-56)60-53(71)39(28-33(2)3)31-48(67)45(22-24-49(57)68)58-52(70)35(5)29-37-14-18-41(63)19-15-37;1-7-9-10-11-12-13-14-15-16-17-18-19-20-24-37(48)44-39(31(5)6)36(47)28-33(30(3)4)40(50)42-29-32(45)25-26-38(49)43-34(35(46)8-2)23-21-22-27-41/h9-10,17-18,36-43,47-50,59,68,74H,8,11-16,19-35,64-66H2,1-7H3,(H2,67,80)(H,69,81)(H,70,84)(H,71,86)(H,72,85)(H,73,87)(H,82,83);14-21,33-35,39-40,43-45,51,63-64H,7-13,22-32,55-56H2,1-6H3,(H2,57,68)(H,58,70)(H,59,72)(H,60,71)(H,61,69);30-31,33-34,39H,7-29,41H2,1-6H3,(H,42,50)(H,43,49)(H,44,48)/t39-,40?,41-,42-,43-,47-,48-,49-,50-,59-;34?,35-,39+,40+,43+,44+,45+,51+;33?,34-,39?/m010/s1
InChIKeyHYZGVYIFTSPNCP-IFRCOSFXSA-N
XLogP14.49
TPSA910.12 Ų
H-Bond Donors25
H-Bond Acceptors36
Rotatable Bonds118
Heavy Atoms209
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002936.91
LogP ≤ 514.49
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S,7S)-10-amino-7-[[(2S,5S)-5-[[(2S,5S)-9-amino-5-[[(5S)-9-amino-5-[[(2S)-5-amino-2-methylpentanoyl]amino]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-4-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6,10-dioxodecanoic acid;(2S,5S)-N-[(2S,5S)-9-amino-1-[[(5S)-9-amino-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1,4-dioxononan-5-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]-5-[[(2R)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-2-(2-methylpropyl)-4-oxooctanediamide;N-[(3S,6S)-6-[[5-[[(4S)-8-amino-3-oxooctan-4-yl]amino]-2,5-dioxopentyl]carbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]hexadecanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-10-amino-7-[[(2S,5S)-5-[[(2S,5S)-9-amino-5-[[(5S)-9-amino-5-[[(2S)-5-amino-2-methylpentanoyl]amino]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-4-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6,10-dioxodecanoic acid;(2S,5S)-N-[(2S,5S)-9-amino-1-[[(5S)-9-amino-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1,4-dioxononan-5-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]-5-[[(2R)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-2-(2-methylpropyl)-4-oxooctanediamide;N-[(3S,6S)-6-[[5-[[(4S)-8-amino-3-oxooctan-4-yl]amino]-2,5-dioxopentyl]carbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]hexadecanamide?
The IUPAC name of (4S,7S)-10-amino-7-[[(2S,5S)-5-[[(2S,5S)-9-amino-5-[[(5S)-9-amino-5-[[(2S)-5-amino-2-methylpentanoyl]amino]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-4-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6,10-dioxodecanoic acid;(2S,5S)-N-[(2S,5S)-9-amino-1-[[(5S)-9-amino-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1,4-dioxononan-5-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]-5-[[(2R)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-2-(2-methylpropyl)-4-oxooctanediamide;N-[(3S,6S)-6-[[5-[[(4S)-8-amino-3-oxooctan-4-yl]amino]-2,5-dioxopentyl]carbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]hexadecanamide (CID 169425897) is (4S,7S)-10-amino-7-[[(2S,5S)-5-[[(2S,5S)-9-amino-5-[[(5S)-9-amino-5-[[(2S)-5-amino-2-methylpentanoyl]amino]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-4-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6,10-dioxodecanoic acid;(2S,5S)-N-[(2S,5S)-9-amino-1-[[(5S)-9-amino-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1,4-dioxononan-5-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]-5-[[(2R)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-2-(2-methylpropyl)-4-oxooctanediamide;N-[(3S,6S)-6-[[5-[[(4S)-8-amino-3-oxooctan-4-yl]amino]-2,5-dioxopentyl]carbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]hexadecanamide.
What is the SMILES notation for (4S,7S)-10-amino-7-[[(2S,5S)-5-[[(2S,5S)-9-amino-5-[[(5S)-9-amino-5-[[(2S)-5-amino-2-methylpentanoyl]amino]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-4-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6,10-dioxodecanoic acid;(2S,5S)-N-[(2S,5S)-9-amino-1-[[(5S)-9-amino-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1,4-dioxononan-5-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]-5-[[(2R)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-2-(2-methylpropyl)-4-oxooctanediamide;N-[(3S,6S)-6-[[5-[[(4S)-8-amino-3-oxooctan-4-yl]amino]-2,5-dioxopentyl]carbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]hexadecanamide?
The canonical SMILES for (4S,7S)-10-amino-7-[[(2S,5S)-5-[[(2S,5S)-9-amino-5-[[(5S)-9-amino-5-[[(2S)-5-amino-2-methylpentanoyl]amino]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-4-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6,10-dioxodecanoic acid;(2S,5S)-N-[(2S,5S)-9-amino-1-[[(5S)-9-amino-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1,4-dioxononan-5-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]-5-[[(2R)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-2-(2-methylpropyl)-4-oxooctanediamide;N-[(3S,6S)-6-[[5-[[(4S)-8-amino-3-oxooctan-4-yl]amino]-2,5-dioxopentyl]carbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]hexadecanamide is CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)[C@@H](NC(=O)[C@H](CC(=O)[C@H](CCCCN)NC(=O)CCC(=O)[C@H](CCCCN)NC(=O)[C@@H](C)CCCN)CC(C)C)C(C)O)Cc1c[nH]c2ccccc12.CCC(C)[C@H](NC(=O)CCC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)Cc1ccc(O)cc1)CC(C)C)Cc1ccc(O)cc1)C(C)=O.CCCCCCCCCCCCCCCC(=O)NC(C(=O)CC(C(=O)NCC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)CC)C(C)C)C(C)C.
What is the InChIKey of (4S,7S)-10-amino-7-[[(2S,5S)-5-[[(2S,5S)-9-amino-5-[[(5S)-9-amino-5-[[(2S)-5-amino-2-methylpentanoyl]amino]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-4-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6,10-dioxodecanoic acid;(2S,5S)-N-[(2S,5S)-9-amino-1-[[(5S)-9-amino-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1,4-dioxononan-5-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]-5-[[(2R)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-2-(2-methylpropyl)-4-oxooctanediamide;N-[(3S,6S)-6-[[5-[[(4S)-8-amino-3-oxooctan-4-yl]amino]-2,5-dioxopentyl]carbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]hexadecanamide?
The InChIKey is HYZGVYIFTSPNCP-IFRCOSFXSA-N. The full InChI is InChI=1S/C63H102N10O14.C54H83N7O11.C40H74N4O6/c1-8-51(75)50(31-38(4)5)72-61(85)41(21-26-58(82)83)33-53(77)49(22-24-56(67)80)71-62(86)43(32-44-36-68-46-18-10-9-17-45(44)46)35-55(79)59(40(7)74)73-63(87)42(30-37(2)3)34-54(78)48(20-12-14-28-65)69-57(81)25-23-52(76)47(19-11-13-27-64)70-60(84)39(6)16-15-29-66;1-7-34(4)51(36(6)62)61-50(69)25-23-46(65)43(12-8-10-26-55)59-54(72)40(30-38-16-20-42(64)21-17-38)32-47(66)44(13-9-11-27-56)60-53(71)39(28-33(2)3)31-48(67)45(22-24-49(57)68)58-52(70)35(5)29-37-14-18-41(63)19-15-37;1-7-9-10-11-12-13-14-15-16-17-18-19-20-24-37(48)44-39(31(5)6)36(47)28-33(30(3)4)40(50)42-29-32(45)25-26-38(49)43-34(35(46)8-2)23-21-22-27-41/h9-10,17-18,36-43,47-50,59,68,74H,8,11-16,19-35,64-66H2,1-7H3,(H2,67,80)(H,69,81)(H,70,84)(H,71,86)(H,72,85)(H,73,87)(H,82,83);14-21,33-35,39-40,43-45,51,63-64H,7-13,22-32,55-56H2,1-6H3,(H2,57,68)(H,58,70)(H,59,72)(H,60,71)(H,61,69);30-31,33-34,39H,7-29,41H2,1-6H3,(H,42,50)(H,43,49)(H,44,48)/t39-,40?,41-,42-,43-,47-,48-,49-,50-,59-;34?,35-,39+,40+,43+,44+,45+,51+;33?,34-,39?/m010/s1.
What are the key properties of (4S,7S)-10-amino-7-[[(2S,5S)-5-[[(2S,5S)-9-amino-5-[[(5S)-9-amino-5-[[(2S)-5-amino-2-methylpentanoyl]amino]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-4-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6,10-dioxodecanoic acid;(2S,5S)-N-[(2S,5S)-9-amino-1-[[(5S)-9-amino-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1,4-dioxononan-5-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]-5-[[(2R)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-2-(2-methylpropyl)-4-oxooctanediamide;N-[(3S,6S)-6-[[5-[[(4S)-8-amino-3-oxooctan-4-yl]amino]-2,5-dioxopentyl]carbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]hexadecanamide?
(4S,7S)-10-amino-7-[[(2S,5S)-5-[[(2S,5S)-9-amino-5-[[(5S)-9-amino-5-[[(2S)-5-amino-2-methylpentanoyl]amino]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-4-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6,10-dioxodecanoic acid;(2S,5S)-N-[(2S,5S)-9-amino-1-[[(5S)-9-amino-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1,4-dioxononan-5-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]-5-[[(2R)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-2-(2-methylpropyl)-4-oxooctanediamide;N-[(3S,6S)-6-[[5-[[(4S)-8-amino-3-oxooctan-4-yl]amino]-2,5-dioxopentyl]carbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]hexadecanamide has a molecular weight of 2936.91 g/mol, XLogP of 14.49, 118 rotatable bonds, 25 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-10-amino-7-[[(2S,5S)-5-[[(2S,5S)-9-amino-5-[[(5S)-9-amino-5-[[(2S)-5-amino-2-methylpentanoyl]amino]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-4-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6,10-dioxodecanoic acid;(2S,5S)-N-[(2S,5S)-9-amino-1-[[(5S)-9-amino-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1,4-dioxononan-5-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]-5-[[(2R)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-2-(2-methylpropyl)-4-oxooctanediamide;N-[(3S,6S)-6-[[5-[[(4S)-8-amino-3-oxooctan-4-yl]amino]-2,5-dioxopentyl]carbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]hexadecanamide is sourced from PubChem (CID 169425897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).