tert-butyl N-[2-[[5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-2-oxoethyl]-N-methylcarbamate

C34H48F2N4O6 — CID 71169073

About tert-butyl N-[2-[[5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[[5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 71169073) has the molecular formula C34H48F2N4O6 and a molecular weight of 646.78 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-2-oxoethyl]-N-methylcarbamate
• PubChem CID: 71169073
• Molecular Formula: C34H48F2N4O6
• Molecular Weight: 646.78 g/mol
• Exact Mass: 646.35
• IUPAC Name: tert-butyl N-[2-[[5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-2-oxoethyl]-N-methylcarbamate
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CCNC(=O)CN(C)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C34H48F2N4O6/c1-8-12-40(13-9-2)32(44)25-15-22(3)14-24(19-25)31(43)38-28(18-23-16-26(35)20-27(36)17-23)29(41)10-11-37-30(42)21-39(7)33(45)46-34(4,5)6/h14-17,19-20,28-29,41H,8-13,18,21H2,1-7H3,(H,37,42)(H,38,43)
• InChIKey: QHFDHMQPQCABPN-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-2-oxoethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[[5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-2-oxoethyl]-N-methylcarbamate (CID 71169073) is tert-butyl N-[2-[[5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-2-oxoethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-2-oxoethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-2-oxoethyl]-N-methylcarbamate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CCNC(=O)CN(C)C(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[2-[[5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-2-oxoethyl]-N-methylcarbamate?

The InChIKey is QHFDHMQPQCABPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48F2N4O6/c1-8-12-40(13-9-2)32(44)25-15-22(3)14-24(19-25)31(43)38-28(18-23-16-26(35)20-27(36)17-23)29(41)10-11-37-30(42)21-39(7)33(45)46-34(4,5)6/h14-17,19-20,28-29,41H,8-13,18,21H2,1-7H3,(H,37,42)(H,38,43).

What are the key properties of tert-butyl N-[2-[[5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-2-oxoethyl]-N-methylcarbamate?

tert-butyl N-[2-[[5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 646.78 g/mol, XLogP of 4.61, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 71169073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).