(1R,3S,4S)-2-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C28H37ClN4O7 — CID 70928502

IUPAC(1R,3S,4S)-2-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCO[C@@H]1OC(=O)CC1NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)c1ccc(NC(C)=O)cc1Cl)C(C)(C)C
InChIInChI=1S/C28H37ClN4O7/c1-6-39-27-20(13-21(35)40-27)31-25(37)22-15-7-9-17(11-15)33(22)26(38)23(28(3,4)5)32-24(36)18-10-8-16(12-19(18)29)30-14(2)34/h8,10,12,15,17,20,22-23,27H,6-7,9,11,13H2,1-5H3,(H,30,34)(H,31,37)(H,32,36)/t15-,17+,20?,22-,23+,27+/m0/s1
InChIKeySDPZPMJYWLLMCF-BNCGAXFZSA-N
MW577.08 g/mol
LogP2.62
Rot. Bonds8

About (1R,3S,4S)-2-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-2-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 70928502) has the molecular formula C28H37ClN4O7 and a molecular weight of 577.08 g/mol. Its IUPAC name is (1R,3S,4S)-2-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-2-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID70928502
Molecular FormulaC28H37ClN4O7
Molecular Weight577.08 g/mol
Exact Mass576.24
IUPAC Name(1R,3S,4S)-2-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCO[C@@H]1OC(=O)CC1NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)c1ccc(NC(C)=O)cc1Cl)C(C)(C)C
InChIInChI=1S/C28H37ClN4O7/c1-6-39-27-20(13-21(35)40-27)31-25(37)22-15-7-9-17(11-15)33(22)26(38)23(28(3,4)5)32-24(36)18-10-8-16(12-19(18)29)30-14(2)34/h8,10,12,15,17,20,22-23,27H,6-7,9,11,13H2,1-5H3,(H,30,34)(H,31,37)(H,32,36)/t15-,17+,20?,22-,23+,27+/m0/s1
InChIKeySDPZPMJYWLLMCF-BNCGAXFZSA-N
XLogP2.62
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.08
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,3S,4S)-2-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

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CID 57580270

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-2-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-2-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 70928502) is (1R,3S,4S)-2-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-2-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-2-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-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]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)c1ccc(NC(C)=O)cc1Cl)C(C)(C)C.
What is the InChIKey of (1R,3S,4S)-2-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is SDPZPMJYWLLMCF-BNCGAXFZSA-N. The full InChI is InChI=1S/C28H37ClN4O7/c1-6-39-27-20(13-21(35)40-27)31-25(37)22-15-7-9-17(11-15)33(22)26(38)23(28(3,4)5)32-24(36)18-10-8-16(12-19(18)29)30-14(2)34/h8,10,12,15,17,20,22-23,27H,6-7,9,11,13H2,1-5H3,(H,30,34)(H,31,37)(H,32,36)/t15-,17+,20?,22-,23+,27+/m0/s1.
What are the key properties of (1R,3S,4S)-2-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-2-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 577.08 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-2-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 70928502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).