2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid

C27H34N4O4 — CID 22941985

IUPAC2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@H](C(C)C)C(C(=O)N2CCC(CC(=O)O)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H34N4O4/c1-17(2)24(30-26(34)21-10-8-20(9-11-21)25(28)29)23(19-6-4-3-5-7-19)27(35)31-14-12-18(13-15-31)16-22(32)33/h3-11,17-18,23-24H,12-16H2,1-2H3,(H3,28,29)(H,30,34)(H,32,33)/t23?,24-/m1/s1
InChIKeyRFAHQOOXVWNMBE-XMMISQBUSA-N
MW478.59 g/mol
LogP3.22
Rot. Bonds9

About 2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid

2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid (PubChem CID 22941985) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid
PubChem CID22941985
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@H](C(C)C)C(C(=O)N2CCC(CC(=O)O)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H34N4O4/c1-17(2)24(30-26(34)21-10-8-20(9-11-21)25(28)29)23(19-6-4-3-5-7-19)27(35)31-14-12-18(13-15-31)16-22(32)33/h3-11,17-18,23-24H,12-16H2,1-2H3,(H3,28,29)(H,30,34)(H,32,33)/t23?,24-/m1/s1
InChIKeyRFAHQOOXVWNMBE-XMMISQBUSA-N
XLogP3.22
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]acetic acid
CID 10580443
2-[1-[(E)-3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylhex-4-enoyl]piperidin-4-yl]acetic acid
CID 10745059
2-[1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]piperidin-4-yl]acetic acid
CID 120515316
methyl 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetate
CID 10697113
N-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide
CID 67663041
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 70058727
2-[1-[(2S)-2-(furan-3-carbonylamino)propanoyl]piperidin-4-yl]acetic acid
CID 129467141
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
CID 10811208
2-[1-[(4-carbamimidoylbenzoyl)carbamoyl]piperidin-4-yl]oxyacetic acid
CID 23370026
2-[1-[(1-amino-1-oxopropan-2-yl)carbamoyl]piperidin-4-yl]acetic acid
CID 79608340
3-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 101104400
N-[2-(4-aminopiperidin-1-yl)-2-oxo-1-phenylethyl]benzamide
CID 119372896

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid (CID 22941985) is 2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)N[C@H](C(C)C)C(C(=O)N2CCC(CC(=O)O)CC2)c2ccccc2)cc1.
What is the InChIKey of 2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid?
The InChIKey is RFAHQOOXVWNMBE-XMMISQBUSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-17(2)24(30-26(34)21-10-8-20(9-11-21)25(28)29)23(19-6-4-3-5-7-19)27(35)31-14-12-18(13-15-31)16-22(32)33/h3-11,17-18,23-24H,12-16H2,1-2H3,(H3,28,29)(H,30,34)(H,32,33)/t23?,24-/m1/s1.
What are the key properties of 2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid?
2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid has a molecular weight of 478.59 g/mol, XLogP of 3.22, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 22941985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).