tert-butyl N-[(2S)-1-[[(1S)-1-(cyclohexen-1-yl)-2-[(2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C31H40N4O6S — CID 156735953

About tert-butyl N-[(2S)-1-[[(1S)-1-(cyclohexen-1-yl)-2-[(2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(1S)-1-(cyclohexen-1-yl)-2-[(2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 156735953) has the molecular formula C31H40N4O6S and a molecular weight of 596.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-(cyclohexen-1-yl)-2-[(2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(1S)-1-(cyclohexen-1-yl)-2-[(2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 156735953
• Molecular Formula: C31H40N4O6S
• Molecular Weight: 596.75 g/mol
• Exact Mass: 596.27
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1S)-1-(cyclohexen-1-yl)-2-[(2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(O)c2)cs1)C1=CCCCC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H40N4O6S/c1-19(34(5)30(40)41-31(2,3)4)27(38)33-25(20-11-7-6-8-12-20)29(39)35-16-10-15-24(35)28-32-23(18-42-28)26(37)21-13-9-14-22(36)17-21/h9,11,13-14,17-19,24-25,36H,6-8,10,12,15-16H2,1-5H3,(H,33,38)/t19-,24-,25-/m0/s1
• InChIKey: YKPJHPNRXXRYNP-LQGLAIQGSA-N
• XLogP: 4.98
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.75
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
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)-1-(cyclohexen-1-yl)-2-[(2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-(cyclohexen-1-yl)-2-[(2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 156735953) is tert-butyl N-[(2S)-1-[[(1S)-1-(cyclohexen-1-yl)-2-[(2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-1-(cyclohexen-1-yl)-2-[(2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-1-(cyclohexen-1-yl)-2-[(2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(O)c2)cs1)C1=CCCCC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-1-(cyclohexen-1-yl)-2-[(2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is YKPJHPNRXXRYNP-LQGLAIQGSA-N. The full InChI is InChI=1S/C31H40N4O6S/c1-19(34(5)30(40)41-31(2,3)4)27(38)33-25(20-11-7-6-8-12-20)29(39)35-16-10-15-24(35)28-32-23(18-42-28)26(37)21-13-9-14-22(36)17-21/h9,11,13-14,17-19,24-25,36H,6-8,10,12,15-16H2,1-5H3,(H,33,38)/t19-,24-,25-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-1-(cyclohexen-1-yl)-2-[(2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(1S)-1-(cyclohexen-1-yl)-2-[(2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 596.75 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(1S)-1-(cyclohexen-1-yl)-2-[(2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 156735953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).