(4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C29H52N8O12 — CID 101352453

IUPAC(4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)O
InChIInChI=1S/C29H52N8O12/c1-15(29(48)49)33-25(44)19(9-11-21(39)40)36-28(47)23(16(2)38)37-27(46)20(10-12-22(41)42)35-26(45)18(8-4-6-14-31)34-24(43)17(32)7-3-5-13-30/h15-20,23,38H,3-14,30-32H2,1-2H3,(H,33,44)(H,34,43)(H,35,45)(H,36,47)(H,37,46)(H,39,40)(H,41,42)(H,48,49)/t15-,16+,17-,18-,19-,20-,23-/m0/s1
InChIKeyZOTPCRZBOHVHHC-LZHMTVEHSA-N
MW704.78 g/mol
LogP-3.79
Rot. Bonds26

About (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 101352453) has the molecular formula C29H52N8O12 and a molecular weight of 704.78 g/mol. Its IUPAC name is (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID101352453
Molecular FormulaC29H52N8O12
Molecular Weight704.78 g/mol
Exact Mass704.37
IUPAC Name(4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)O
InChIInChI=1S/C29H52N8O12/c1-15(29(48)49)33-25(44)19(9-11-21(39)40)36-28(47)23(16(2)38)37-27(46)20(10-12-22(41)42)35-26(45)18(8-4-6-14-31)34-24(43)17(32)7-3-5-13-30/h15-20,23,38H,3-14,30-32H2,1-2H3,(H,33,44)(H,34,43)(H,35,45)(H,36,47)(H,37,46)(H,39,40)(H,41,42)(H,48,49)/t15-,16+,17-,18-,19-,20-,23-/m0/s1
InChIKeyZOTPCRZBOHVHHC-LZHMTVEHSA-N
XLogP-3.79
TPSA355.69 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.78
LogP ≤ 5-3.79
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18304614
2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18305006
5-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304525
(4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 10360239
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxypropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 101352450
5-[[4-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304410
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid
CID 18743720
2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18304619
4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697323
2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18253114
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18253000
4-amino-5-[[6-amino-1-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697221

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 101352453) is (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)O.
What is the InChIKey of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is ZOTPCRZBOHVHHC-LZHMTVEHSA-N. The full InChI is InChI=1S/C29H52N8O12/c1-15(29(48)49)33-25(44)19(9-11-21(39)40)36-28(47)23(16(2)38)37-27(46)20(10-12-22(41)42)35-26(45)18(8-4-6-14-31)34-24(43)17(32)7-3-5-13-30/h15-20,23,38H,3-14,30-32H2,1-2H3,(H,33,44)(H,34,43)(H,35,45)(H,36,47)(H,37,46)(H,39,40)(H,41,42)(H,48,49)/t15-,16+,17-,18-,19-,20-,23-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 704.78 g/mol, XLogP of -3.79, 26 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101352453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).