2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]piperidin-4-yl]acetic acid

C28H36N4O4 — CID 10675175

IUPAC2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(CCc2ccccc2)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C28H36N4O4/c1-28(2,27(36)32-16-14-20(15-17-32)18-24(33)34)23(13-8-19-6-4-3-5-7-19)31-26(35)22-11-9-21(10-12-22)25(29)30/h3-7,9-12,20,23H,8,13-18H2,1-2H3,(H3,29,30)(H,31,35)(H,33,34)
InChIKeyVRPZXZSQJPRJPP-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.44
Rot. Bonds10

About 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]piperidin-4-yl]acetic acid

2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]piperidin-4-yl]acetic acid (PubChem CID 10675175) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]piperidin-4-yl]acetic acid
PubChem CID10675175
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(CCc2ccccc2)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C28H36N4O4/c1-28(2,27(36)32-16-14-20(15-17-32)18-24(33)34)23(13-8-19-6-4-3-5-7-19)31-26(35)22-11-9-21(10-12-22)25(29)30/h3-7,9-12,20,23H,8,13-18H2,1-2H3,(H3,29,30)(H,31,35)(H,33,34)
InChIKeyVRPZXZSQJPRJPP-UHFFFAOYSA-N
XLogP3.44
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]piperidin-4-yl]acetic acid (CID 10675175) is 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]piperidin-4-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NC(CCc2ccccc2)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]piperidin-4-yl]acetic acid?
The InChIKey is VRPZXZSQJPRJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-28(2,27(36)32-16-14-20(15-17-32)18-24(33)34)23(13-8-19-6-4-3-5-7-19)31-26(35)22-11-9-21(10-12-22)25(29)30/h3-7,9-12,20,23H,8,13-18H2,1-2H3,(H3,29,30)(H,31,35)(H,33,34).
What are the key properties of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]piperidin-4-yl]acetic acid?
2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]piperidin-4-yl]acetic acid has a molecular weight of 492.62 g/mol, XLogP of 3.44, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 10675175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).