(2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(methanesulfonamido)propanamide

C27H38N4O4S — CID 71185506

IUPAC(2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(methanesulfonamido)propanamide
SMILESCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C27H38N4O4S/c1-36(34,35)31-25(17-21-10-6-3-7-11-21)27(33)30-24(16-20-8-4-2-5-9-20)26(32)29-19-23-14-12-22(18-28)13-15-23/h2,4-5,8-9,12-15,21,24-25,31H,3,6-7,10-11,16-19,28H2,1H3,(H,29,32)(H,30,33)/t24-,25+/m0/s1
InChIKeyBHGMFBIBURKARK-LOSJGSFVSA-N
MW514.69 g/mol
LogP2.38
Rot. Bonds12

About (2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(methanesulfonamido)propanamide

(2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(methanesulfonamido)propanamide (PubChem CID 71185506) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(methanesulfonamido)propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(methanesulfonamido)propanamide
PubChem CID71185506
Molecular FormulaC27H38N4O4S
Molecular Weight514.69 g/mol
Exact Mass514.26
IUPAC Name(2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(methanesulfonamido)propanamide
SMILESCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C27H38N4O4S/c1-36(34,35)31-25(17-21-10-6-3-7-11-21)27(33)30-24(16-20-8-4-2-5-9-20)26(32)29-19-23-14-12-22(18-28)13-15-23/h2,4-5,8-9,12-15,21,24-25,31H,3,6-7,10-11,16-19,28H2,1H3,(H,29,32)(H,30,33)/t24-,25+/m0/s1
InChIKeyBHGMFBIBURKARK-LOSJGSFVSA-N
XLogP2.38
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.69
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(methanesulfonamido)propanamide?
The IUPAC name of (2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(methanesulfonamido)propanamide (CID 71185506) is (2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(methanesulfonamido)propanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(methanesulfonamido)propanamide?
The canonical SMILES for (2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(methanesulfonamido)propanamide is CS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(CN)cc1.
What is the InChIKey of (2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(methanesulfonamido)propanamide?
The InChIKey is BHGMFBIBURKARK-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-36(34,35)31-25(17-21-10-6-3-7-11-21)27(33)30-24(16-20-8-4-2-5-9-20)26(32)29-19-23-14-12-22(18-28)13-15-23/h2,4-5,8-9,12-15,21,24-25,31H,3,6-7,10-11,16-19,28H2,1H3,(H,29,32)(H,30,33)/t24-,25+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(methanesulfonamido)propanamide?
(2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(methanesulfonamido)propanamide has a molecular weight of 514.69 g/mol, XLogP of 2.38, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(methanesulfonamido)propanamide is sourced from PubChem (CID 71185506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).