(2S)-2-[[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C30H29N3O5 — CID 11992410

IUPAC(2S)-2-[[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C30H29N3O5/c34-27(25(17-20-9-3-1-4-10-20)33-29(36)21-11-5-2-6-12-21)15-16-28(35)32-26(30(37)38)18-22-19-31-24-14-8-7-13-23(22)24/h1-14,19,25-26,31H,15-18H2,(H,32,35)(H,33,36)(H,37,38)/t25-,26-/m0/s1
InChIKeyJRASIRPQGFDZLA-UIOOFZCWSA-N
MW511.58 g/mol
LogP3.67
Rot. Bonds12

About (2S)-2-[[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 11992410) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is (2S)-2-[[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID11992410
Molecular FormulaC30H29N3O5
Molecular Weight511.58 g/mol
Exact Mass511.21
IUPAC Name(2S)-2-[[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C30H29N3O5/c34-27(25(17-20-9-3-1-4-10-20)33-29(36)21-11-5-2-6-12-21)15-16-28(35)32-26(30(37)38)18-22-19-31-24-14-8-7-13-23(22)24/h1-14,19,25-26,31H,15-18H2,(H,32,35)(H,33,36)(H,37,38)/t25-,26-/m0/s1
InChIKeyJRASIRPQGFDZLA-UIOOFZCWSA-N
XLogP3.67
TPSA128.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

L-Tryptophan
CID 6305
D-Tryptophan
CID 9060
Dl-Tryptophan
CID 1148
Indole-3-pyruvic acid
CID 803
Daptomycin
CID 21585658
N-Acetyl-L-tryptophan
CID 700653
N-Acetyltryptophan
CID 2002
Valyltryptophan
CID 168182
Hypaphorine
CID 442106
Golotimod
CID 6992140
Indole-3-acetyl-aspartic acid
CID 4656408
Carmoxirole
CID 57364

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 11992410) is (2S)-2-[[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is JRASIRPQGFDZLA-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H29N3O5/c34-27(25(17-20-9-3-1-4-10-20)33-29(36)21-11-5-2-6-12-21)15-16-28(35)32-26(30(37)38)18-22-19-31-24-14-8-7-13-23(22)24/h1-14,19,25-26,31H,15-18H2,(H,32,35)(H,33,36)(H,37,38)/t25-,26-/m0/s1.
What are the key properties of (2S)-2-[[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 511.58 g/mol, XLogP of 3.67, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 11992410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).