(3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

About (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 59730874) has the molecular formula C25H33ClN4O6 and a molecular weight of 521.01 g/mol. Its IUPAC name is (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name	(3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID	59730874
Molecular Formula	C25H33ClN4O6
Molecular Weight	521.01 g/mol
Exact Mass	520.21
IUPAC Name	(3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILES	CCO[C@@H]1OC(=O)CC1NC(=O)[C@@H]1[C@H]2CCC(C2)N1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)C
InChI	InChI=1S/C25H33ClN4O6/c1-4-35-25-18(11-19(31)36-25)28-23(33)21-13-5-7-15(9-13)30(21)24(34)20(12(2)3)29-22(32)14-6-8-17(27)16(26)10-14/h6,8,10,12-13,15,18,20-21,25H,4-5,7,9,11,27H2,1-3H3,(H,28,33)(H,29,32)/t13-,15?,18?,20-,21-,25+/m0/s1
InChIKey	PHGRYWDALKBTHQ-SBHGADPYSA-N
XLogP	1.85
TPSA	140.06 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.01
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 59730874) is (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CCO[C@@H]1OC(=O)CC1NC(=O)[C@@H]1[C@H]2CCC(C2)N1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)C.

What is the InChIKey of (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is PHGRYWDALKBTHQ-SBHGADPYSA-N. The full InChI is InChI=1S/C25H33ClN4O6/c1-4-35-25-18(11-19(31)36-25)28-23(33)21-13-5-7-15(9-13)30(21)24(34)20(12(2)3)29-22(32)14-6-8-17(27)16(26)10-14/h6,8,10,12-13,15,18,20-21,25H,4-5,7,9,11,27H2,1-3H3,(H,28,33)(H,29,32)/t13-,15?,18?,20-,21-,25+/m0/s1.

What are the key properties of (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 521.01 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 59730874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).