2-(butan-2-ylamino)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]propanamide

C34H55ClN4O4S — CID 138540864

About 2-(butan-2-ylamino)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]propanamide

2-(butan-2-ylamino)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]propanamide (PubChem CID 138540864) has the molecular formula C34H55ClN4O4S and a molecular weight of 651.36 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]propanamide.

Molecular Properties

• Compound Name: 2-(butan-2-ylamino)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]propanamide
• PubChem CID: 138540864
• Molecular Formula: C34H55ClN4O4S
• Molecular Weight: 651.36 g/mol
• Exact Mass: 650.36
• IUPAC Name: 2-(butan-2-ylamino)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]propanamide
• SMILES: CCC(C)NC(C(=O)N[C@H]1CCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C(c1ccc(Cl)cc1)C1CCOC(C)(C)C1
• InChI: InChI=1S/C34H55ClN4O4S/c1-5-23(2)37-32(31(25-11-14-27(35)15-12-25)26-17-18-43-34(3,4)20-26)33(40)38-30-10-6-8-24(30)13-16-29-21-36-28-9-7-19-44(41,42)39(29)22-28/h11-12,14-15,23-24,26,28-32,36-37H,5-10,13,16-22H2,1-4H3,(H,38,40)/t23?,24-,26?,28-,29+,30+,31?,32?/m1/s1
• InChIKey: KYIZUXBJKGXGPH-FUIHHBBASA-N
• XLogP: 5.22
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.36
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]propanamide?

The IUPAC name of 2-(butan-2-ylamino)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]propanamide (CID 138540864) is 2-(butan-2-ylamino)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]propanamide.

What is the SMILES notation for 2-(butan-2-ylamino)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]propanamide?

The canonical SMILES for 2-(butan-2-ylamino)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]propanamide is CCC(C)NC(C(=O)N[C@H]1CCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C(c1ccc(Cl)cc1)C1CCOC(C)(C)C1.

What is the InChIKey of 2-(butan-2-ylamino)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]propanamide?

The InChIKey is KYIZUXBJKGXGPH-FUIHHBBASA-N. The full InChI is InChI=1S/C34H55ClN4O4S/c1-5-23(2)37-32(31(25-11-14-27(35)15-12-25)26-17-18-43-34(3,4)20-26)33(40)38-30-10-6-8-24(30)13-16-29-21-36-28-9-7-19-44(41,42)39(29)22-28/h11-12,14-15,23-24,26,28-32,36-37H,5-10,13,16-22H2,1-4H3,(H,38,40)/t23?,24-,26?,28-,29+,30+,31?,32?/m1/s1.

What are the key properties of 2-(butan-2-ylamino)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]propanamide?

2-(butan-2-ylamino)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]propanamide has a molecular weight of 651.36 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(butan-2-ylamino)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]propanamide is sourced from PubChem (CID 138540864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).