2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid

C29H40N4O5 — CID 11663650

IUPAC2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid
SMILESCC[C@@H](C)[C@H](N)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C29H40N4O5/c1-6-19(4)25(30)28(36)33(5)24(17-20-12-8-7-9-13-20)27(35)32-23(16-18(2)3)26(34)31-22-15-11-10-14-21(22)29(37)38/h7-15,18-19,23-25H,6,16-17,30H2,1-5H3,(H,31,34)(H,32,35)(H,37,38)/t19-,23+,24-,25+/m1/s1
InChIKeyNBHDIKSJKKZUEO-MNVNNWCQSA-N
MW524.66 g/mol
LogP3.30
Rot. Bonds13

About 2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid

2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid (PubChem CID 11663650) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid
PubChem CID11663650
Molecular FormulaC29H40N4O5
Molecular Weight524.66 g/mol
Exact Mass524.30
IUPAC Name2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid
SMILESCC[C@@H](C)[C@H](N)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C29H40N4O5/c1-6-19(4)25(30)28(36)33(5)24(17-20-12-8-7-9-13-20)27(35)32-23(16-18(2)3)26(34)31-22-15-11-10-14-21(22)29(37)38/h7-15,18-19,23-25H,6,16-17,30H2,1-5H3,(H,31,34)(H,32,35)(H,37,38)/t19-,23+,24-,25+/m1/s1
InChIKeyNBHDIKSJKKZUEO-MNVNNWCQSA-N
XLogP3.30
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid?
The IUPAC name of 2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid (CID 11663650) is 2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid is CC[C@@H](C)[C@H](N)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid?
The InChIKey is NBHDIKSJKKZUEO-MNVNNWCQSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-6-19(4)25(30)28(36)33(5)24(17-20-12-8-7-9-13-20)27(35)32-23(16-18(2)3)26(34)31-22-15-11-10-14-21(22)29(37)38/h7-15,18-19,23-25H,6,16-17,30H2,1-5H3,(H,31,34)(H,32,35)(H,37,38)/t19-,23+,24-,25+/m1/s1.
What are the key properties of 2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid?
2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid has a molecular weight of 524.66 g/mol, XLogP of 3.30, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid is sourced from PubChem (CID 11663650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).