benzyl N-[4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methylpent-4-enyl]carbamate

C36H37ClN6O4S — CID 118426094

About benzyl N-[4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methylpent-4-enyl]carbamate

benzyl N-[4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methylpent-4-enyl]carbamate (PubChem CID 118426094) has the molecular formula C36H37ClN6O4S and a molecular weight of 685.25 g/mol. Its IUPAC name is benzyl N-[4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methylpent-4-enyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methylpent-4-enyl]carbamate
• PubChem CID: 118426094
• Molecular Formula: C36H37ClN6O4S
• Molecular Weight: 685.25 g/mol
• Exact Mass: 684.23
• IUPAC Name: benzyl N-[4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methylpent-4-enyl]carbamate
• SMILES: C=C(C(C)CCNC(=O)OCc1ccccc1)N1CC[C@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
• InChI: InChI=1S/C36H37ClN6O4S/c1-25(17-19-38-36(44)47-24-27-11-5-3-6-12-27)26(2)42-20-18-28(22-42)40-35-39-21-32(37)34(41-35)31-23-43(33-16-10-9-15-30(31)33)48(45,46)29-13-7-4-8-14-29/h3-16,21,23,25,28H,2,17-20,22,24H2,1H3,(H,38,44)(H,39,40,41)/t25?,28-/m0/s1
• InChIKey: UJSWJRYTXDJHFR-NMXAJACMSA-N
• XLogP: 6.94
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.25
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methylpent-4-enyl]carbamate?

The IUPAC name of benzyl N-[4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methylpent-4-enyl]carbamate (CID 118426094) is benzyl N-[4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methylpent-4-enyl]carbamate.

What is the SMILES notation for benzyl N-[4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methylpent-4-enyl]carbamate?

The canonical SMILES for benzyl N-[4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methylpent-4-enyl]carbamate is C=C(C(C)CCNC(=O)OCc1ccccc1)N1CC[C@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.

What is the InChIKey of benzyl N-[4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methylpent-4-enyl]carbamate?

The InChIKey is UJSWJRYTXDJHFR-NMXAJACMSA-N. The full InChI is InChI=1S/C36H37ClN6O4S/c1-25(17-19-38-36(44)47-24-27-11-5-3-6-12-27)26(2)42-20-18-28(22-42)40-35-39-21-32(37)34(41-35)31-23-43(33-16-10-9-15-30(31)33)48(45,46)29-13-7-4-8-14-29/h3-16,21,23,25,28H,2,17-20,22,24H2,1H3,(H,38,44)(H,39,40,41)/t25?,28-/m0/s1.

What are the key properties of benzyl N-[4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methylpent-4-enyl]carbamate?

benzyl N-[4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methylpent-4-enyl]carbamate has a molecular weight of 685.25 g/mol, XLogP of 6.94, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methylpent-4-enyl]carbamate is sourced from PubChem (CID 118426094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).