(2S)-6-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

C27H39N3O5S — CID 508609

IUPAC(2S)-6-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCN[C@@H](Cc1ccccc1)C(=O)NCCCC[C@@H](C(=O)O)N(CC(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H39N3O5S/c1-20(2)19-30(36(34,35)23-15-13-21(3)14-16-23)25(27(32)33)12-8-9-17-29-26(31)24(28-4)18-22-10-6-5-7-11-22/h5-7,10-11,13-16,20,24-25,28H,8-9,12,17-19H2,1-4H3,(H,29,31)(H,32,33)/t24-,25-/m0/s1
InChIKeyCNJNMHALPQEGGD-DQEYMECFSA-N
MW517.69 g/mol
LogP3.21
Rot. Bonds15

About (2S)-6-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

(2S)-6-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (PubChem CID 508609) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is (2S)-6-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
PubChem CID508609
Molecular FormulaC27H39N3O5S
Molecular Weight517.69 g/mol
Exact Mass517.26
IUPAC Name(2S)-6-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCN[C@@H](Cc1ccccc1)C(=O)NCCCC[C@@H](C(=O)O)N(CC(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H39N3O5S/c1-20(2)19-30(36(34,35)23-15-13-21(3)14-16-23)25(27(32)33)12-8-9-17-29-26(31)24(28-4)18-22-10-6-5-7-11-22/h5-7,10-11,13-16,20,24-25,28H,8-9,12,17-19H2,1-4H3,(H,29,31)(H,32,33)/t24-,25-/m0/s1
InChIKeyCNJNMHALPQEGGD-DQEYMECFSA-N
XLogP3.21
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.69
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (CID 508609) is (2S)-6-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is CN[C@@H](Cc1ccccc1)C(=O)NCCCC[C@@H](C(=O)O)N(CC(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-6-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The InChIKey is CNJNMHALPQEGGD-DQEYMECFSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-20(2)19-30(36(34,35)23-15-13-21(3)14-16-23)25(27(32)33)12-8-9-17-29-26(31)24(28-4)18-22-10-6-5-7-11-22/h5-7,10-11,13-16,20,24-25,28H,8-9,12,17-19H2,1-4H3,(H,29,31)(H,32,33)/t24-,25-/m0/s1.
What are the key properties of (2S)-6-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
(2S)-6-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid has a molecular weight of 517.69 g/mol, XLogP of 3.21, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is sourced from PubChem (CID 508609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).