N-tert-butyl-N-[2-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methylamino]-2-oxoethyl]carbamate

C28H33Cl2N4O3S- — CID 22718478

About N-tert-butyl-N-[2-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methylamino]-2-oxoethyl]carbamate

N-tert-butyl-N-[2-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methylamino]-2-oxoethyl]carbamate (PubChem CID 22718478) has the molecular formula C28H33Cl2N4O3S- and a molecular weight of 576.57 g/mol. Its IUPAC name is N-tert-butyl-N-[2-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: N-tert-butyl-N-[2-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methylamino]-2-oxoethyl]carbamate
• PubChem CID: 22718478
• Molecular Formula: C28H33Cl2N4O3S-
• Molecular Weight: 576.57 g/mol
• Exact Mass: 575.17
• IUPAC Name: N-tert-butyl-N-[2-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methylamino]-2-oxoethyl]carbamate
• SMILES: Cc1c(CNC(=O)CN(C(=O)[O-])C(C)(C)C)c(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1
• InChI: InChI=1S/C28H34Cl2N4O3S/c1-17(2)25-23(14-32-24(35)16-34(27(36)37)28(4,5)6)18(3)33(15-19-7-9-31-10-8-19)26(25)38-22-12-20(29)11-21(30)13-22/h7-13,17H,14-16H2,1-6H3,(H,32,35)(H,36,37)/p-1
• InChIKey: FJBYGICETJXPMX-UHFFFAOYSA-M
• XLogP: 5.88
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.57
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[2-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methylamino]-2-oxoethyl]carbamate?

The IUPAC name of N-tert-butyl-N-[2-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methylamino]-2-oxoethyl]carbamate (CID 22718478) is N-tert-butyl-N-[2-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for N-tert-butyl-N-[2-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methylamino]-2-oxoethyl]carbamate?

The canonical SMILES for N-tert-butyl-N-[2-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methylamino]-2-oxoethyl]carbamate is Cc1c(CNC(=O)CN(C(=O)[O-])C(C)(C)C)c(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1.

What is the InChIKey of N-tert-butyl-N-[2-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methylamino]-2-oxoethyl]carbamate?

The InChIKey is FJBYGICETJXPMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34Cl2N4O3S/c1-17(2)25-23(14-32-24(35)16-34(27(36)37)28(4,5)6)18(3)33(15-19-7-9-31-10-8-19)26(25)38-22-12-20(29)11-21(30)13-22/h7-13,17H,14-16H2,1-6H3,(H,32,35)(H,36,37)/p-1.

What are the key properties of N-tert-butyl-N-[2-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methylamino]-2-oxoethyl]carbamate?

N-tert-butyl-N-[2-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 576.57 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[2-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 22718478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).