(1S,3S,5S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

About (1S,3S,5S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 163226233) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is (1S,3S,5S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name	(1S,3S,5S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID	163226233
Molecular Formula	C27H28N6O4S
Molecular Weight	532.63 g/mol
Exact Mass	532.19
IUPAC Name	(1S,3S,5S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILES	[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@]3(C)C[C@@H]3N2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)n1
InChI	InChI=1S/C27H28N6O4S/c1-27-11-20(26(36)30-13-22-32-19(15-38-22)24(28)29)33(21(27)12-27)23(34)14-31-25(35)16-7-9-18(10-8-16)37-17-5-3-2-4-6-17/h2-10,15,20-21H,11-14H2,1H3,(H3,28,29)(H,30,36)(H,31,35)/t20-,21-,27+/m0/s1
InChIKey	UVMHASQEKALQNY-NOMHHCBYSA-N
XLogP	2.65
TPSA	150.50 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1S,3S,5S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 163226233) is (1S,3S,5S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1S,3S,5S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1S,3S,5S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@]3(C)C[C@@H]3N2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)n1.

What is the InChIKey of (1S,3S,5S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is UVMHASQEKALQNY-NOMHHCBYSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-27-11-20(26(36)30-13-22-32-19(15-38-22)24(28)29)33(21(27)12-27)23(34)14-31-25(35)16-7-9-18(10-8-16)37-17-5-3-2-4-6-17/h2-10,15,20-21H,11-14H2,1H3,(H3,28,29)(H,30,36)(H,31,35)/t20-,21-,27+/m0/s1.

What are the key properties of (1S,3S,5S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1S,3S,5S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 532.63 g/mol, XLogP of 2.65, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 163226233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).