(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid

C27H33N3O5 — CID 162624755

IUPAC(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid
SMILESCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C27H33N3O5/c1-2-3-12-22(29-23(26(32)33)15-14-18-9-5-4-6-10-18)25(31)30-24(27(34)35)16-19-17-28-21-13-8-7-11-20(19)21/h4-11,13,17,22-24,28-29H,2-3,12,14-16H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t22-,23-,24-/m0/s1
InChIKeyYWBHCYRCVYEOPE-HJOGWXRNSA-N
MW479.58 g/mol
LogP3.51
Rot. Bonds14

About (2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid

(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid (PubChem CID 162624755) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid
PubChem CID162624755
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid
SMILESCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C27H33N3O5/c1-2-3-12-22(29-23(26(32)33)15-14-18-9-5-4-6-10-18)25(31)30-24(27(34)35)16-19-17-28-21-13-8-7-11-20(19)21/h4-11,13,17,22-24,28-29H,2-3,12,14-16H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t22-,23-,24-/m0/s1
InChIKeyYWBHCYRCVYEOPE-HJOGWXRNSA-N
XLogP3.51
TPSA131.52 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid (CID 162624755) is (2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid is CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid?
The InChIKey is YWBHCYRCVYEOPE-HJOGWXRNSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-2-3-12-22(29-23(26(32)33)15-14-18-9-5-4-6-10-18)25(31)30-24(27(34)35)16-19-17-28-21-13-8-7-11-20(19)21/h4-11,13,17,22-24,28-29H,2-3,12,14-16H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t22-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid?
(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid has a molecular weight of 479.58 g/mol, XLogP of 3.51, 14 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 162624755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).