benzyl 4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate

C36H35ClN6O5S — CID 118426030

IUPACbenzyl 4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C(=O)N2CC[C@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1
InChIInChI=1S/C36H35ClN6O5S/c37-31-21-38-35(40-33(31)30-23-43(32-14-8-7-13-29(30)32)49(46,47)28-11-5-2-6-12-28)39-27-17-20-42(22-27)34(44)26-15-18-41(19-16-26)36(45)48-24-25-9-3-1-4-10-25/h1-14,21,23,26-27H,15-20,22,24H2,(H,38,39,40)/t27-/m0/s1
InChIKeyMMKZBMAEHPVTPH-MHZLTWQESA-N
MW699.23 g/mol
LogP6.05
Rot. Bonds8

About benzyl 4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate

benzyl 4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 118426030) has the molecular formula C36H35ClN6O5S and a molecular weight of 699.23 g/mol. Its IUPAC name is benzyl 4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
PubChem CID118426030
Molecular FormulaC36H35ClN6O5S
Molecular Weight699.23 g/mol
Exact Mass698.21
IUPAC Namebenzyl 4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C(=O)N2CC[C@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1
InChIInChI=1S/C36H35ClN6O5S/c37-31-21-38-35(40-33(31)30-23-43(32-14-8-7-13-29(30)32)49(46,47)28-11-5-2-6-12-28)39-27-17-20-42(22-27)34(44)26-15-18-41(19-16-26)36(45)48-24-25-9-3-1-4-10-25/h1-14,21,23,26-27H,15-20,22,24H2,(H,38,39,40)/t27-/m0/s1
InChIKeyMMKZBMAEHPVTPH-MHZLTWQESA-N
XLogP6.05
TPSA126.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.23
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate (CID 118426030) is benzyl 4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(C(=O)N2CC[C@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1.
What is the InChIKey of benzyl 4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is MMKZBMAEHPVTPH-MHZLTWQESA-N. The full InChI is InChI=1S/C36H35ClN6O5S/c37-31-21-38-35(40-33(31)30-23-43(32-14-8-7-13-29(30)32)49(46,47)28-11-5-2-6-12-28)39-27-17-20-42(22-27)34(44)26-15-18-41(19-16-26)36(45)48-24-25-9-3-1-4-10-25/h1-14,21,23,26-27H,15-20,22,24H2,(H,38,39,40)/t27-/m0/s1.
What are the key properties of benzyl 4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
benzyl 4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 699.23 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 118426030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).