(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C38H56N10O12 — CID 44611090

IUPAC(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C38H56N10O12/c1-3-21(2)32(48-34(55)25(12-13-30(50)51)43-29(49)18-40)37(58)44-24(11-7-8-14-39)33(54)45-26(15-22-9-5-4-6-10-22)35(56)46-27(17-31(52)53)36(57)47-28(38(59)60)16-23-19-41-20-42-23/h4-6,9-10,19-21,24-28,32H,3,7-8,11-18,39-40H2,1-2H3,(H,41,42)(H,43,49)(H,44,58)(H,45,54)(H,46,56)(H,47,57)(H,48,55)(H,50,51)(H,52,53)(H,59,60)/t21-,24-,25-,26-,27-,28-,32-/m0/s1
InChIKeyYOXQVLFGYKSGMA-FPONGGAXSA-N
MW844.92 g/mol
LogP-2.34
Rot. Bonds28

About (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 44611090) has the molecular formula C38H56N10O12 and a molecular weight of 844.92 g/mol. Its IUPAC name is (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID44611090
Molecular FormulaC38H56N10O12
Molecular Weight844.92 g/mol
Exact Mass844.41
IUPAC Name(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C38H56N10O12/c1-3-21(2)32(48-34(55)25(12-13-30(50)51)43-29(49)18-40)37(58)44-24(11-7-8-14-39)33(54)45-26(15-22-9-5-4-6-10-22)35(56)46-27(17-31(52)53)36(57)47-28(38(59)60)16-23-19-41-20-42-23/h4-6,9-10,19-21,24-28,32H,3,7-8,11-18,39-40H2,1-2H3,(H,41,42)(H,43,49)(H,44,58)(H,45,54)(H,46,56)(H,47,57)(H,48,55)(H,50,51)(H,52,53)(H,59,60)/t21-,24-,25-,26-,27-,28-,32-/m0/s1
InChIKeyYOXQVLFGYKSGMA-FPONGGAXSA-N
XLogP-2.34
TPSA367.22 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.92
LogP ≤ 5-2.34
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18496456
(3S)-3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 71699434
2-[[2-[[(2S)-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 67919496
(4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 134827053
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 18488448
4-amino-5-[[1-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266253
(4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 88573009
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18490019
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18488074
3-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 22146153
2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18497288
4-amino-5-[[1-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265860

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 44611090) is (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is YOXQVLFGYKSGMA-FPONGGAXSA-N. The full InChI is InChI=1S/C38H56N10O12/c1-3-21(2)32(48-34(55)25(12-13-30(50)51)43-29(49)18-40)37(58)44-24(11-7-8-14-39)33(54)45-26(15-22-9-5-4-6-10-22)35(56)46-27(17-31(52)53)36(57)47-28(38(59)60)16-23-19-41-20-42-23/h4-6,9-10,19-21,24-28,32H,3,7-8,11-18,39-40H2,1-2H3,(H,41,42)(H,43,49)(H,44,58)(H,45,54)(H,46,56)(H,47,57)(H,48,55)(H,50,51)(H,52,53)(H,59,60)/t21-,24-,25-,26-,27-,28-,32-/m0/s1.
What are the key properties of (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 844.92 g/mol, XLogP of -2.34, 28 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 44611090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).