(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

C33H58N8O12 — CID 134826185

IUPAC(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C33H58N8O12/c1-17(2)14-23(32(52)38-21(9-11-25(42)43)30(50)36-16-27(46)47)40-28(48)19(5)37-31(51)22(10-12-26(44)45)39-33(53)24(15-18(3)4)41-29(49)20(35)8-6-7-13-34/h17-24H,6-16,34-35H2,1-5H3,(H,36,50)(H,37,51)(H,38,52)(H,39,53)(H,40,48)(H,41,49)(H,42,43)(H,44,45)(H,46,47)/t19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyUNEXNRBAMFMILA-BTNSXGMBSA-N
MW758.87 g/mol
LogP-2.09
Rot. Bonds27

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (PubChem CID 134826185) has the molecular formula C33H58N8O12 and a molecular weight of 758.87 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
PubChem CID134826185
Molecular FormulaC33H58N8O12
Molecular Weight758.87 g/mol
Exact Mass758.42
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C33H58N8O12/c1-17(2)14-23(32(52)38-21(9-11-25(42)43)30(50)36-16-27(46)47)40-28(48)19(5)37-31(51)22(10-12-26(44)45)39-33(53)24(15-18(3)4)41-29(49)20(35)8-6-7-13-34/h17-24H,6-16,34-35H2,1-5H3,(H,36,50)(H,37,51)(H,38,52)(H,39,53)(H,40,48)(H,41,49)(H,42,43)(H,44,45)(H,46,47)/t19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyUNEXNRBAMFMILA-BTNSXGMBSA-N
XLogP-2.09
TPSA338.54 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.87
LogP ≤ 5-2.09
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18306571
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18306354
2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 11763190
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 155566364
(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
CID 175926003
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18306770
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanedioic acid
CID 11490917
2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]pentanedioic acid
CID 18302548
5-(carboxymethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18480863
2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]pentanedioic acid
CID 18306332
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 134825535
(3S)-3-amino-4-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 16666133

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (CID 134826185) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The InChIKey is UNEXNRBAMFMILA-BTNSXGMBSA-N. The full InChI is InChI=1S/C33H58N8O12/c1-17(2)14-23(32(52)38-21(9-11-25(42)43)30(50)36-16-27(46)47)40-28(48)19(5)37-31(51)22(10-12-26(44)45)39-33(53)24(15-18(3)4)41-29(49)20(35)8-6-7-13-34/h17-24H,6-16,34-35H2,1-5H3,(H,36,50)(H,37,51)(H,38,52)(H,39,53)(H,40,48)(H,41,49)(H,42,43)(H,44,45)(H,46,47)/t19-,20-,21-,22-,23-,24-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid has a molecular weight of 758.87 g/mol, XLogP of -2.09, 27 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 134826185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).