tert-butyl N-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate

C31H39N3O7 — CID 136658287

About tert-butyl N-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate

tert-butyl N-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate (PubChem CID 136658287) has the molecular formula C31H39N3O7 and a molecular weight of 565.67 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate
• PubChem CID: 136658287
• Molecular Formula: C31H39N3O7
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.28
• IUPAC Name: tert-butyl N-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate
• SMILES: Cc1c(O)[nH]c(O)c1C(=O)[C@@H](NC(=O)CC(NC(=O)OC(C)(C)C)c1ccc(OCc2ccccc2)cc1)C(C)C
• InChI: InChI=1S/C31H39N3O7/c1-18(2)26(27(36)25-19(3)28(37)34-29(25)38)33-24(35)16-23(32-30(39)41-31(4,5)6)21-12-14-22(15-13-21)40-17-20-10-8-7-9-11-20/h7-15,18,23,26,34,37-38H,16-17H2,1-6H3,(H,32,39)(H,33,35)/t23?,26-/m0/s1
• InChIKey: JVSRPRKEWLSUJL-NASUQTAISA-N
• XLogP: 5.29
• TPSA: 149.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate (CID 136658287) is tert-butyl N-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate is Cc1c(O)[nH]c(O)c1C(=O)[C@@H](NC(=O)CC(NC(=O)OC(C)(C)C)c1ccc(OCc2ccccc2)cc1)C(C)C.

What is the InChIKey of tert-butyl N-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate?

The InChIKey is JVSRPRKEWLSUJL-NASUQTAISA-N. The full InChI is InChI=1S/C31H39N3O7/c1-18(2)26(27(36)25-19(3)28(37)34-29(25)38)33-24(35)16-23(32-30(39)41-31(4,5)6)21-12-14-22(15-13-21)40-17-20-10-8-7-9-11-20/h7-15,18,23,26,34,37-38H,16-17H2,1-6H3,(H,32,39)(H,33,35)/t23?,26-/m0/s1.

What are the key properties of tert-butyl N-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate?

tert-butyl N-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate has a molecular weight of 565.67 g/mol, XLogP of 5.29, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate is sourced from PubChem (CID 136658287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).