(3S)-3-amino-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C26H39N7O9 — CID 10312237

IUPAC(3S)-3-amino-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H39N7O9/c1-14(30-23(38)16(28)12-21(35)36)22(37)32-18(13-20(29)34)25(40)31-17(9-5-6-10-27)24(39)33-19(26(41)42)11-15-7-3-2-4-8-15/h2-4,7-8,14,16-19H,5-6,9-13,27-28H2,1H3,(H2,29,34)(H,30,38)(H,31,40)(H,32,37)(H,33,39)(H,35,36)(H,41,42)/t14-,16-,17-,18-,19-/m0/s1
InChIKeyPIXKMPGRVLEKDD-GBBGEASQSA-N
MW593.64 g/mol
LogP-2.92
Rot. Bonds19

About (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 10312237) has the molecular formula C26H39N7O9 and a molecular weight of 593.64 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID10312237
Molecular FormulaC26H39N7O9
Molecular Weight593.64 g/mol
Exact Mass593.28
IUPAC Name(3S)-3-amino-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H39N7O9/c1-14(30-23(38)16(28)12-21(35)36)22(37)32-18(13-20(29)34)25(40)31-17(9-5-6-10-27)24(39)33-19(26(41)42)11-15-7-3-2-4-8-15/h2-4,7-8,14,16-19H,5-6,9-13,27-28H2,1H3,(H2,29,34)(H,30,38)(H,31,40)(H,32,37)(H,33,39)(H,35,36)(H,41,42)/t14-,16-,17-,18-,19-/m0/s1
InChIKeyPIXKMPGRVLEKDD-GBBGEASQSA-N
XLogP-2.92
TPSA286.13 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.64
LogP ≤ 5-2.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 46241151
2-[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18741520
6-amino-2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]hexanoic acid
CID 18246558
3-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18298816
(4S)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 6420111
4-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoic acid
CID 22703874
4-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18246620
2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 22659890
(2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 88726591
6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 22654344
2-[[6-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 22654706
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 145454227

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 10312237) is (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is PIXKMPGRVLEKDD-GBBGEASQSA-N. The full InChI is InChI=1S/C26H39N7O9/c1-14(30-23(38)16(28)12-21(35)36)22(37)32-18(13-20(29)34)25(40)31-17(9-5-6-10-27)24(39)33-19(26(41)42)11-15-7-3-2-4-8-15/h2-4,7-8,14,16-19H,5-6,9-13,27-28H2,1H3,(H2,29,34)(H,30,38)(H,31,40)(H,32,37)(H,33,39)(H,35,36)(H,41,42)/t14-,16-,17-,18-,19-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 593.64 g/mol, XLogP of -2.92, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10312237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).