(1S,3S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C28H29N5O4S — CID 155144724

IUPAC(1S,3S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)N2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C28H29N5O4S/c29-26(30)19-13-23(38-16-19)14-31-28(36)25-18-6-9-20(12-18)33(25)24(34)15-32-27(35)17-7-10-22(11-8-17)37-21-4-2-1-3-5-21/h1-5,7-8,10-11,13,16,18,20,25H,6,9,12,14-15H2,(H3,29,30)(H,31,36)(H,32,35)/t18-,20+,25+/m1/s1
InChIKeyFJQKGLXKTLBCIT-AOUJKTHWSA-N
MW531.64 g/mol
LogP3.25
Rot. Bonds9

About (1S,3S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1S,3S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 155144724) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is (1S,3S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID155144724
Molecular FormulaC28H29N5O4S
Molecular Weight531.64 g/mol
Exact Mass531.19
IUPAC Name(1S,3S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)N2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C28H29N5O4S/c29-26(30)19-13-23(38-16-19)14-31-28(36)25-18-6-9-20(12-18)33(25)24(34)15-32-27(35)17-7-10-22(11-8-17)37-21-4-2-1-3-5-21/h1-5,7-8,10-11,13,16,18,20,25H,6,9,12,14-15H2,(H3,29,30)(H,31,36)(H,32,35)/t18-,20+,25+/m1/s1
InChIKeyFJQKGLXKTLBCIT-AOUJKTHWSA-N
XLogP3.25
TPSA137.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (1S,3S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1S,3S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 155144724) is (1S,3S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1S,3S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1S,3S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)N2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of (1S,3S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is FJQKGLXKTLBCIT-AOUJKTHWSA-N. The full InChI is InChI=1S/C28H29N5O4S/c29-26(30)19-13-23(38-16-19)14-31-28(36)25-18-6-9-20(12-18)33(25)24(34)15-32-27(35)17-7-10-22(11-8-17)37-21-4-2-1-3-5-21/h1-5,7-8,10-11,13,16,18,20,25H,6,9,12,14-15H2,(H3,29,30)(H,31,36)(H,32,35)/t18-,20+,25+/m1/s1.
What are the key properties of (1S,3S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1S,3S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 531.64 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 155144724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).