tert-butyl N-[4-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-4-oxobutyl]carbamate

C35H50F2N4O6 — CID 10032324

About tert-butyl N-[4-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-4-oxobutyl]carbamate

tert-butyl N-[4-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-4-oxobutyl]carbamate (PubChem CID 10032324) has the molecular formula C35H50F2N4O6 and a molecular weight of 660.80 g/mol. Its IUPAC name is tert-butyl N-[4-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-4-oxobutyl]carbamate
• PubChem CID: 10032324
• Molecular Formula: C35H50F2N4O6
• Molecular Weight: 660.80 g/mol
• Exact Mass: 660.37
• IUPAC Name: tert-butyl N-[4-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-4-oxobutyl]carbamate
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CCNC(=O)CCCNC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C35H50F2N4O6/c1-7-14-41(15-8-2)33(45)26-17-23(3)16-25(21-26)32(44)40-29(20-24-18-27(36)22-28(37)19-24)30(42)11-13-38-31(43)10-9-12-39-34(46)47-35(4,5)6/h16-19,21-22,29-30,42H,7-15,20H2,1-6H3,(H,38,43)(H,39,46)(H,40,44)/t29-,30-/m0/s1
• InChIKey: GANJYDOYFQDQMS-KYJUHHDHSA-N
• XLogP: 5.05
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.80
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-4-oxobutyl]carbamate (CID 10032324) is tert-butyl N-[4-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-4-oxobutyl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-4-oxobutyl]carbamate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CCNC(=O)CCCNC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[4-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-4-oxobutyl]carbamate?

The InChIKey is GANJYDOYFQDQMS-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H50F2N4O6/c1-7-14-41(15-8-2)33(45)26-17-23(3)16-25(21-26)32(44)40-29(20-24-18-27(36)22-28(37)19-24)30(42)11-13-38-31(43)10-9-12-39-34(46)47-35(4,5)6/h16-19,21-22,29-30,42H,7-15,20H2,1-6H3,(H,38,43)(H,39,46)(H,40,44)/t29-,30-/m0/s1.

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

tert-butyl N-[4-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-4-oxobutyl]carbamate has a molecular weight of 660.80 g/mol, XLogP of 5.05, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 10032324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).