(3S)-3-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid

C47H59N7O14 — CID 10795934

IUPAC(3S)-3-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C47H59N7O14/c1-26(2)20-32(52-46(66)40(28(4)55)54-45(65)33(21-29-14-8-5-9-15-29)49-37(56)23-31-18-12-7-13-19-31)43(63)51-34(24-38(57)58)42(62)48-27(3)41(61)50-35(25-39(59)60)44(64)53-36(47(67)68)22-30-16-10-6-11-17-30/h5-19,26-28,32-36,40,55H,20-25H2,1-4H3,(H,48,62)(H,49,56)(H,50,61)(H,51,63)(H,52,66)(H,53,64)(H,54,65)(H,57,58)(H,59,60)(H,67,68)/t27-,28+,32-,33-,34-,35-,36-,40-/m0/s1
InChIKeyXKYAVUUXNVJYTH-AUYIVSPFSA-N
MW946.02 g/mol
LogP-0.41
Rot. Bonds27

About (3S)-3-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid (PubChem CID 10795934) has the molecular formula C47H59N7O14 and a molecular weight of 946.02 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
PubChem CID10795934
Molecular FormulaC47H59N7O14
Molecular Weight946.02 g/mol
Exact Mass945.41
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C47H59N7O14/c1-26(2)20-32(52-46(66)40(28(4)55)54-45(65)33(21-29-14-8-5-9-15-29)49-37(56)23-31-18-12-7-13-19-31)43(63)51-34(24-38(57)58)42(62)48-27(3)41(61)50-35(25-39(59)60)44(64)53-36(47(67)68)22-30-16-10-6-11-17-30/h5-19,26-28,32-36,40,55H,20-25H2,1-4H3,(H,48,62)(H,49,56)(H,50,61)(H,51,63)(H,52,66)(H,53,64)(H,54,65)(H,57,58)(H,59,60)(H,67,68)/t27-,28+,32-,33-,34-,35-,36-,40-/m0/s1
InChIKeyXKYAVUUXNVJYTH-AUYIVSPFSA-N
XLogP-0.41
TPSA335.83 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.02
LogP ≤ 5-0.41
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 56668183
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
CID 56671708
(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 56681723
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 56664823
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 175804423
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 73346920
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 66550640
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 10629482
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 10306785
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18746506
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(S)-carboxy(cyclohexyl)methyl]amino]-4-oxobutanoic acid
CID 73350000
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 19940470

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid (CID 10795934) is (3S)-3-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
The InChIKey is XKYAVUUXNVJYTH-AUYIVSPFSA-N. The full InChI is InChI=1S/C47H59N7O14/c1-26(2)20-32(52-46(66)40(28(4)55)54-45(65)33(21-29-14-8-5-9-15-29)49-37(56)23-31-18-12-7-13-19-31)43(63)51-34(24-38(57)58)42(62)48-27(3)41(61)50-35(25-39(59)60)44(64)53-36(47(67)68)22-30-16-10-6-11-17-30/h5-19,26-28,32-36,40,55H,20-25H2,1-4H3,(H,48,62)(H,49,56)(H,50,61)(H,51,63)(H,52,66)(H,53,64)(H,54,65)(H,57,58)(H,59,60)(H,67,68)/t27-,28+,32-,33-,34-,35-,36-,40-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid has a molecular weight of 946.02 g/mol, XLogP of -0.41, 27 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10795934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).