(3S)-3-[[4-(aminomethyl)-3-methoxyphenyl]methylcarbamoyl]-4-[2-(cyclohexylamino)butanoyl]piperazine-1-carboxylic acid

C25H39N5O5 — CID 146257365

IUPAC(3S)-3-[[4-(aminomethyl)-3-methoxyphenyl]methylcarbamoyl]-4-[2-(cyclohexylamino)butanoyl]piperazine-1-carboxylic acid
SMILESCCC(NC1CCCCC1)C(=O)N1CCN(C(=O)O)C[C@H]1C(=O)NCc1ccc(CN)c(OC)c1
InChIInChI=1S/C25H39N5O5/c1-3-20(28-19-7-5-4-6-8-19)24(32)30-12-11-29(25(33)34)16-21(30)23(31)27-15-17-9-10-18(14-26)22(13-17)35-2/h9-10,13,19-21,28H,3-8,11-12,14-16,26H2,1-2H3,(H,27,31)(H,33,34)/t20?,21-/m0/s1
InChIKeyQYEWTHXZMJRWTA-LBAQZLPGSA-N
MW489.62 g/mol
LogP1.66
Rot. Bonds9

About (3S)-3-[[4-(aminomethyl)-3-methoxyphenyl]methylcarbamoyl]-4-[2-(cyclohexylamino)butanoyl]piperazine-1-carboxylic acid

(3S)-3-[[4-(aminomethyl)-3-methoxyphenyl]methylcarbamoyl]-4-[2-(cyclohexylamino)butanoyl]piperazine-1-carboxylic acid (PubChem CID 146257365) has the molecular formula C25H39N5O5 and a molecular weight of 489.62 g/mol. Its IUPAC name is (3S)-3-[[4-(aminomethyl)-3-methoxyphenyl]methylcarbamoyl]-4-[2-(cyclohexylamino)butanoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[4-(aminomethyl)-3-methoxyphenyl]methylcarbamoyl]-4-[2-(cyclohexylamino)butanoyl]piperazine-1-carboxylic acid
PubChem CID146257365
Molecular FormulaC25H39N5O5
Molecular Weight489.62 g/mol
Exact Mass489.30
IUPAC Name(3S)-3-[[4-(aminomethyl)-3-methoxyphenyl]methylcarbamoyl]-4-[2-(cyclohexylamino)butanoyl]piperazine-1-carboxylic acid
SMILESCCC(NC1CCCCC1)C(=O)N1CCN(C(=O)O)C[C@H]1C(=O)NCc1ccc(CN)c(OC)c1
InChIInChI=1S/C25H39N5O5/c1-3-20(28-19-7-5-4-6-8-19)24(32)30-12-11-29(25(33)34)16-21(30)23(31)27-15-17-9-10-18(14-26)22(13-17)35-2/h9-10,13,19-21,28H,3-8,11-12,14-16,26H2,1-2H3,(H,27,31)(H,33,34)/t20?,21-/m0/s1
InChIKeyQYEWTHXZMJRWTA-LBAQZLPGSA-N
XLogP1.66
TPSA137.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[4-(aminomethyl)-3-methoxyphenyl]methylcarbamoyl]-4-[2-(cyclohexylamino)butanoyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

(3S)-3-[[4-(aminomethyl)phenyl]methylcarbamoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylic acid
CID 146257316
(1-chloronaphthalen-2-yl) (3S)-3-[3-[4-(aminomethyl)-3-methoxyphenyl]propanoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylate
CID 159190434
naphthalen-1-yl (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-[3-(4-ethyl-3-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 159355823
[4-(aminomethyl)-2-methoxyphenyl] (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
CID 159638130
[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-3-(1-deuteriocyclohexyl)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 153280677
(3S)-1-(3,5-dimethylbenzoyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 94082877
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 99133680
(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
1-N-cyclohexyl-2-N-[(3,4-dimethoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109132413
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide
CID 106785169
N-[(3-ethyl-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 110781731
(4-methylquinazolin-8-yl) (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146263708

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(aminomethyl)-3-methoxyphenyl]methylcarbamoyl]-4-[2-(cyclohexylamino)butanoyl]piperazine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[4-(aminomethyl)-3-methoxyphenyl]methylcarbamoyl]-4-[2-(cyclohexylamino)butanoyl]piperazine-1-carboxylic acid (CID 146257365) is (3S)-3-[[4-(aminomethyl)-3-methoxyphenyl]methylcarbamoyl]-4-[2-(cyclohexylamino)butanoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[4-(aminomethyl)-3-methoxyphenyl]methylcarbamoyl]-4-[2-(cyclohexylamino)butanoyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[4-(aminomethyl)-3-methoxyphenyl]methylcarbamoyl]-4-[2-(cyclohexylamino)butanoyl]piperazine-1-carboxylic acid is CCC(NC1CCCCC1)C(=O)N1CCN(C(=O)O)C[C@H]1C(=O)NCc1ccc(CN)c(OC)c1.
What is the InChIKey of (3S)-3-[[4-(aminomethyl)-3-methoxyphenyl]methylcarbamoyl]-4-[2-(cyclohexylamino)butanoyl]piperazine-1-carboxylic acid?
The InChIKey is QYEWTHXZMJRWTA-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H39N5O5/c1-3-20(28-19-7-5-4-6-8-19)24(32)30-12-11-29(25(33)34)16-21(30)23(31)27-15-17-9-10-18(14-26)22(13-17)35-2/h9-10,13,19-21,28H,3-8,11-12,14-16,26H2,1-2H3,(H,27,31)(H,33,34)/t20?,21-/m0/s1.
What are the key properties of (3S)-3-[[4-(aminomethyl)-3-methoxyphenyl]methylcarbamoyl]-4-[2-(cyclohexylamino)butanoyl]piperazine-1-carboxylic acid?
(3S)-3-[[4-(aminomethyl)-3-methoxyphenyl]methylcarbamoyl]-4-[2-(cyclohexylamino)butanoyl]piperazine-1-carboxylic acid has a molecular weight of 489.62 g/mol, XLogP of 1.66, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(aminomethyl)-3-methoxyphenyl]methylcarbamoyl]-4-[2-(cyclohexylamino)butanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146257365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).