(2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid;hydrochloride

C30H36ClN3O5 — CID 56663446

IUPAC(2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid;hydrochloride
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccccc1.Cl
InChIInChI=1S/C30H35N3O5.ClH/c1-3-20(2)27(31)29(35)32-24-17-15-23(18-26(24)38-19-22-12-8-5-9-13-22)28(34)33-25(30(36)37)16-14-21-10-6-4-7-11-21;/h4-13,15,17-18,20,25,27H,3,14,16,19,31H2,1-2H3,(H,32,35)(H,33,34)(H,36,37);1H/t20-,25-,27-;/m0./s1
InChIKeyFJWQSFLTFRPGKR-QZJRXUPBSA-N
MW554.09 g/mol
LogP4.82
Rot. Bonds13

About (2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid;hydrochloride

(2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid;hydrochloride (PubChem CID 56663446) has the molecular formula C30H36ClN3O5 and a molecular weight of 554.09 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid;hydrochloride
PubChem CID56663446
Molecular FormulaC30H36ClN3O5
Molecular Weight554.09 g/mol
Exact Mass553.23
IUPAC Name(2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid;hydrochloride
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccccc1.Cl
InChIInChI=1S/C30H35N3O5.ClH/c1-3-20(2)27(31)29(35)32-24-17-15-23(18-26(24)38-19-22-12-8-5-9-13-22)28(34)33-25(30(36)37)16-14-21-10-6-4-7-11-21;/h4-13,15,17-18,20,25,27H,3,14,16,19,31H2,1-2H3,(H,32,35)(H,33,34)(H,36,37);1H/t20-,25-,27-;/m0./s1
InChIKeyFJWQSFLTFRPGKR-QZJRXUPBSA-N
XLogP4.82
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.09
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid;hydrochloride (CID 56663446) is (2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid;hydrochloride is CC[C@H](C)[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccccc1.Cl.
What is the InChIKey of (2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid;hydrochloride?
The InChIKey is FJWQSFLTFRPGKR-QZJRXUPBSA-N. The full InChI is InChI=1S/C30H35N3O5.ClH/c1-3-20(2)27(31)29(35)32-24-17-15-23(18-26(24)38-19-22-12-8-5-9-13-22)28(34)33-25(30(36)37)16-14-21-10-6-4-7-11-21;/h4-13,15,17-18,20,25,27H,3,14,16,19,31H2,1-2H3,(H,32,35)(H,33,34)(H,36,37);1H/t20-,25-,27-;/m0./s1.
What are the key properties of (2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid;hydrochloride?
(2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid;hydrochloride has a molecular weight of 554.09 g/mol, XLogP of 4.82, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid;hydrochloride is sourced from PubChem (CID 56663446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).