tert-butyl N-[(2S)-1-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-N-methylcarbamate

C29H39N7O7S — CID 170393747

About tert-butyl N-[(2S)-1-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 170393747) has the molecular formula C29H39N7O7S and a molecular weight of 629.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 170393747
• Molecular Formula: C29H39N7O7S
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.26
• IUPAC Name: tert-butyl N-[(2S)-1-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: Cc1cccc(C)c1-c1cc(OC2CCN(C(=O)[C@H](CO)N(C)C(=O)OC(C)(C)C)C2)nc(NS(=O)(=O)c2cnn(C)c2)n1
• InChI: InChI=1S/C29H39N7O7S/c1-18-9-8-10-19(2)25(18)22-13-24(32-27(31-22)33-44(40,41)21-14-30-34(6)16-21)42-20-11-12-36(15-20)26(38)23(17-37)35(7)28(39)43-29(3,4)5/h8-10,13-14,16,20,23,37H,11-12,15,17H2,1-7H3,(H,31,32,33)/t20?,23-/m0/s1
• InChIKey: DOIOYKHDDSWYSH-AKRCKQFNSA-N
• XLogP: 2.50
• TPSA: 169.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-N-methylcarbamate (CID 170393747) is tert-butyl N-[(2S)-1-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-N-methylcarbamate is Cc1cccc(C)c1-c1cc(OC2CCN(C(=O)[C@H](CO)N(C)C(=O)OC(C)(C)C)C2)nc(NS(=O)(=O)c2cnn(C)c2)n1.

What is the InChIKey of tert-butyl N-[(2S)-1-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is DOIOYKHDDSWYSH-AKRCKQFNSA-N. The full InChI is InChI=1S/C29H39N7O7S/c1-18-9-8-10-19(2)25(18)22-13-24(32-27(31-22)33-44(40,41)21-14-30-34(6)16-21)42-20-11-12-36(15-20)26(38)23(17-37)35(7)28(39)43-29(3,4)5/h8-10,13-14,16,20,23,37H,11-12,15,17H2,1-7H3,(H,31,32,33)/t20?,23-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 629.74 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 170393747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).