(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[(2-carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid

C34H42N6O9 — CID 5311400

IUPAC(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[(2-carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(=O)O
InChIInChI=1S/C34H42N6O9/c1-3-4-14-27(33(48)39-25(17-29(42)43)32(47)38-24(31(35)46)15-20-10-6-5-7-11-20)40(2)34(49)26(37-28(41)18-30(44)45)16-21-19-36-23-13-9-8-12-22(21)23/h5-13,19,24-27,36H,3-4,14-18H2,1-2H3,(H2,35,46)(H,37,41)(H,38,47)(H,39,48)(H,42,43)(H,44,45)/t24-,25-,26-,27-/m0/s1
InChIKeyQUSCQANKQSFCGJ-FWEHEUNISA-N
MW678.74 g/mol
LogP0.86
Rot. Bonds19

About (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[(2-carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[(2-carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 5311400) has the molecular formula C34H42N6O9 and a molecular weight of 678.74 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[(2-carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[(2-carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid
PubChem CID5311400
Molecular FormulaC34H42N6O9
Molecular Weight678.74 g/mol
Exact Mass678.30
IUPAC Name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[(2-carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(=O)O
InChIInChI=1S/C34H42N6O9/c1-3-4-14-27(33(48)39-25(17-29(42)43)32(47)38-24(31(35)46)15-20-10-6-5-7-11-20)40(2)34(49)26(37-28(41)18-30(44)45)16-21-19-36-23-13-9-8-12-22(21)23/h5-13,19,24-27,36H,3-4,14-18H2,1-2H3,(H2,35,46)(H,37,41)(H,38,47)(H,39,48)(H,42,43)(H,44,45)/t24-,25-,26-,27-/m0/s1
InChIKeyQUSCQANKQSFCGJ-FWEHEUNISA-N
XLogP0.86
TPSA241.09 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.74
LogP ≤ 50.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[(2-carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[(2-carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid (CID 5311400) is (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[(2-carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[(2-carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[(2-carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid is CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(=O)O.
What is the InChIKey of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[(2-carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid?
The InChIKey is QUSCQANKQSFCGJ-FWEHEUNISA-N. The full InChI is InChI=1S/C34H42N6O9/c1-3-4-14-27(33(48)39-25(17-29(42)43)32(47)38-24(31(35)46)15-20-10-6-5-7-11-20)40(2)34(49)26(37-28(41)18-30(44)45)16-21-19-36-23-13-9-8-12-22(21)23/h5-13,19,24-27,36H,3-4,14-18H2,1-2H3,(H2,35,46)(H,37,41)(H,38,47)(H,39,48)(H,42,43)(H,44,45)/t24-,25-,26-,27-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[(2-carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[(2-carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 678.74 g/mol, XLogP of 0.86, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[(2-carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 5311400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).