(3S)-3-[[4-(aminomethyl)phenyl]methylcarbamoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylic acid

C29H45N5O4 — CID 146257316

IUPAC(3S)-3-[[4-(aminomethyl)phenyl]methylcarbamoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylic acid
SMILESNCc1ccc(CNC(=O)[C@@H]2CN(C(=O)O)CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)cc1
InChIInChI=1S/C29H45N5O4/c30-18-22-11-13-23(14-12-22)19-31-27(35)26-20-33(29(37)38)15-16-34(26)28(36)25(17-21-7-3-1-4-8-21)32-24-9-5-2-6-10-24/h11-14,21,24-26,32H,1-10,15-20,30H2,(H,31,35)(H,37,38)/t25-,26+/m1/s1
InChIKeyBUKFQRIHQSAOTP-FTJBHMTQSA-N
MW527.71 g/mol
LogP3.21
Rot. Bonds9

About (3S)-3-[[4-(aminomethyl)phenyl]methylcarbamoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylic acid

(3S)-3-[[4-(aminomethyl)phenyl]methylcarbamoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylic acid (PubChem CID 146257316) has the molecular formula C29H45N5O4 and a molecular weight of 527.71 g/mol. Its IUPAC name is (3S)-3-[[4-(aminomethyl)phenyl]methylcarbamoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[4-(aminomethyl)phenyl]methylcarbamoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylic acid
PubChem CID146257316
Molecular FormulaC29H45N5O4
Molecular Weight527.71 g/mol
Exact Mass527.35
IUPAC Name(3S)-3-[[4-(aminomethyl)phenyl]methylcarbamoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylic acid
SMILESNCc1ccc(CNC(=O)[C@@H]2CN(C(=O)O)CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)cc1
InChIInChI=1S/C29H45N5O4/c30-18-22-11-13-23(14-12-22)19-31-27(35)26-20-33(29(37)38)15-16-34(26)28(36)25(17-21-7-3-1-4-8-21)32-24-9-5-2-6-10-24/h11-14,21,24-26,32H,1-10,15-20,30H2,(H,31,35)(H,37,38)/t25-,26+/m1/s1
InChIKeyBUKFQRIHQSAOTP-FTJBHMTQSA-N
XLogP3.21
TPSA128.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.71
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[[4-(aminomethyl)-3-methoxyphenyl]methylcarbamoyl]-4-[2-(cyclohexylamino)butanoyl]piperazine-1-carboxylic acid
CID 146257365
(4-methylquinazolin-8-yl) (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146263708
1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 170120032
(2S)-1-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
CID 146257438
[4-(aminomethyl)-2-methoxyphenyl] (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
CID 159638130
(1-chloronaphthalen-2-yl) (3S)-3-[3-[4-(aminomethyl)-3-methoxyphenyl]propanoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylate
CID 159190434
(3S)-4-[(2R)-2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylic acid
CID 146257468
naphthalen-1-yl (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-[3-(4-ethyl-3-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 159355823
N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide
CID 165163474
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide
CID 155757082
1-[[4-(aminomethyl)phenyl]methyl]-3-cyclohexylurea
CID 54936547
1-(2-amino-3,3-dicyclohexylpropanoyl)-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 85055941

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(aminomethyl)phenyl]methylcarbamoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[4-(aminomethyl)phenyl]methylcarbamoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylic acid (CID 146257316) is (3S)-3-[[4-(aminomethyl)phenyl]methylcarbamoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[4-(aminomethyl)phenyl]methylcarbamoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[4-(aminomethyl)phenyl]methylcarbamoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylic acid is NCc1ccc(CNC(=O)[C@@H]2CN(C(=O)O)CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)cc1.
What is the InChIKey of (3S)-3-[[4-(aminomethyl)phenyl]methylcarbamoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylic acid?
The InChIKey is BUKFQRIHQSAOTP-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H45N5O4/c30-18-22-11-13-23(14-12-22)19-31-27(35)26-20-33(29(37)38)15-16-34(26)28(36)25(17-21-7-3-1-4-8-21)32-24-9-5-2-6-10-24/h11-14,21,24-26,32H,1-10,15-20,30H2,(H,31,35)(H,37,38)/t25-,26+/m1/s1.
What are the key properties of (3S)-3-[[4-(aminomethyl)phenyl]methylcarbamoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylic acid?
(3S)-3-[[4-(aminomethyl)phenyl]methylcarbamoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylic acid has a molecular weight of 527.71 g/mol, XLogP of 3.21, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(aminomethyl)phenyl]methylcarbamoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146257316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).