tert-butyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C29H42N4O8S — CID 16727734

About tert-butyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 16727734) has the molecular formula C29H42N4O8S and a molecular weight of 606.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 16727734
• Molecular Formula: C29H42N4O8S
• Molecular Weight: 606.74 g/mol
• Exact Mass: 606.27
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1CC1(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(OC)cc1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C29H42N4O8S/c1-9-18-16-29(18,25(36)33-42(38,39)20-14-15-20)32-23(34)21(17-10-12-19(40-8)13-11-17)30-24(35)22(27(2,3)4)31-26(37)41-28(5,6)7/h9-13,18,20-22H,1,14-16H2,2-8H3,(H,30,35)(H,31,37)(H,32,34)(H,33,36)/t18-,21+,22-,29?/m1/s1
• InChIKey: CWZMUKKFIPYBEK-SMWXBWHJSA-N
• XLogP: 2.46
• TPSA: 169.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.74
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 16727734) is tert-butyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1CC1(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(OC)cc1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CWZMUKKFIPYBEK-SMWXBWHJSA-N. The full InChI is InChI=1S/C29H42N4O8S/c1-9-18-16-29(18,25(36)33-42(38,39)20-14-15-20)32-23(34)21(17-10-12-19(40-8)13-11-17)30-24(35)22(27(2,3)4)31-26(37)41-28(5,6)7/h9-13,18,20-22H,1,14-16H2,2-8H3,(H,30,35)(H,31,37)(H,32,34)(H,33,36)/t18-,21+,22-,29?/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 606.74 g/mol, XLogP of 2.46, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 16727734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).