(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

C47H63N11O12 — CID 166896492

IUPAC(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
SMILESC=N/C=C\C=C(C)\C=C\C(=O)NCCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C47H63N11O12/c1-29(10-8-25-50-3)15-22-38(59)51-26-7-6-13-34(54-39(60)28-31-16-18-32(19-17-31)53-47(70)58-33-12-5-4-11-30(33)2)42(65)55-35(20-23-40(61)62)43(66)56-36(21-24-41(63)64)44(67)57-37(45(68)69)14-9-27-52-46(48)49/h4-5,8,10-12,15-19,22,25,34-37H,3,6-7,9,13-14,20-21,23-24,26-28H2,1-2H3,(H,51,59)(H,54,60)(H,55,65)(H,56,66)(H,57,67)(H,61,62)(H,63,64)(H,68,69)(H4,48,49,52)(H2,53,58,70)/b22-15+,25-8-,29-10+/t34-,35-,36-,37-/m0/s1
InChIKeyAPCBELDMLGXGHH-BHZWRRCCSA-N
MW974.09 g/mol
LogP1.99
Rot. Bonds31

About (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

(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 (PubChem CID 166896492) has the molecular formula C47H63N11O12 and a molecular weight of 974.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166896492
Molecular FormulaC47H63N11O12
Molecular Weight974.09 g/mol
Exact Mass973.47
IUPAC Name(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
SMILESC=N/C=C\C=C(C)\C=C\C(=O)NCCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C47H63N11O12/c1-29(10-8-25-50-3)15-22-38(59)51-26-7-6-13-34(54-39(60)28-31-16-18-32(19-17-31)53-47(70)58-33-12-5-4-11-30(33)2)42(65)55-35(20-23-40(61)62)43(66)56-36(21-24-41(63)64)44(67)57-37(45(68)69)14-9-27-52-46(48)49/h4-5,8,10-12,15-19,22,25,34-37H,3,6-7,9,13-14,20-21,23-24,26-28H2,1-2H3,(H,51,59)(H,54,60)(H,55,65)(H,56,66)(H,57,67)(H,61,62)(H,63,64)(H,68,69)(H4,48,49,52)(H2,53,58,70)/b22-15+,25-8-,29-10+/t34-,35-,36-,37-/m0/s1
InChIKeyAPCBELDMLGXGHH-BHZWRRCCSA-N
XLogP1.99
TPSA375.29 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.09
LogP ≤ 51.99
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

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': 'polyene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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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-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-6-(carbamoylamino)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid
CID 166896540
(2S)-2-[5-[[4-[2-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid
CID 166690532
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
(2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 118460060
(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-6-[[(E)-3-[6-(ethyliodanuidylmethyl)-3-pyridinyl]prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-3-methyl-6-oxohexanoic acid
CID 169232280
(5S)-6-[[2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]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 146311022
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
4-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 18237838
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 175883190
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 19950771
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18245704

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=N/C=C\C=C(C)\C=C\C(=O)NCCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (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?
The InChIKey is APCBELDMLGXGHH-BHZWRRCCSA-N. The full InChI is InChI=1S/C47H63N11O12/c1-29(10-8-25-50-3)15-22-38(59)51-26-7-6-13-34(54-39(60)28-31-16-18-32(19-17-31)53-47(70)58-33-12-5-4-11-30(33)2)42(65)55-35(20-23-40(61)62)43(66)56-36(21-24-41(63)64)44(67)57-37(45(68)69)14-9-27-52-46(48)49/h4-5,8,10-12,15-19,22,25,34-37H,3,6-7,9,13-14,20-21,23-24,26-28H2,1-2H3,(H,51,59)(H,54,60)(H,55,65)(H,56,66)(H,57,67)(H,61,62)(H,63,64)(H,68,69)(H4,48,49,52)(H2,53,58,70)/b22-15+,25-8-,29-10+/t34-,35-,36-,37-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 974.09 g/mol, XLogP of 1.99, 31 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166896492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).