tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C30H35N5O5S — CID 145444288

About tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 145444288) has the molecular formula C30H35N5O5S and a molecular weight of 577.71 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 145444288
• Molecular Formula: C30H35N5O5S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.24
• IUPAC Name: tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CC(O)c1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
• InChI: InChI=1S/C30H35N5O5S/c1-20(36)24-17-31-28(32-21-11-10-16-34(18-21)29(37)40-30(2,3)4)33-27(24)25-19-35(26-15-9-8-14-23(25)26)41(38,39)22-12-6-5-7-13-22/h5-9,12-15,17,19-21,36H,10-11,16,18H2,1-4H3,(H,31,32,33)/t20?,21-/m0/s1
• InChIKey: LORQKVWJRSGGOP-LBAQZLPGSA-N
• XLogP: 5.20
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 145444288) is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(O)c1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.

What is the InChIKey of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is LORQKVWJRSGGOP-LBAQZLPGSA-N. The full InChI is InChI=1S/C30H35N5O5S/c1-20(36)24-17-31-28(32-21-11-10-16-34(18-21)29(37)40-30(2,3)4)33-27(24)25-19-35(26-15-9-8-14-23(25)26)41(38,39)22-12-6-5-7-13-22/h5-9,12-15,17,19-21,36H,10-11,16,18H2,1-4H3,(H,31,32,33)/t20?,21-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 577.71 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 145444288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).