1-N-[(2R,3S)-1-[1-[benzyl(formyl)amino]pentan-2-ylamino]-5-(3,5-difluorophenyl)-2-hydroxypentan-3-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C39H52F2N4O4 — CID 143004884

About 1-N-[(2R,3S)-1-[1-[benzyl(formyl)amino]pentan-2-ylamino]-5-(3,5-difluorophenyl)-2-hydroxypentan-3-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2R,3S)-1-[1-[benzyl(formyl)amino]pentan-2-ylamino]-5-(3,5-difluorophenyl)-2-hydroxypentan-3-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 143004884) has the molecular formula C39H52F2N4O4 and a molecular weight of 678.87 g/mol. Its IUPAC name is 1-N-[(2R,3S)-1-[1-[benzyl(formyl)amino]pentan-2-ylamino]-5-(3,5-difluorophenyl)-2-hydroxypentan-3-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2R,3S)-1-[1-[benzyl(formyl)amino]pentan-2-ylamino]-5-(3,5-difluorophenyl)-2-hydroxypentan-3-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 143004884
• Molecular Formula: C39H52F2N4O4
• Molecular Weight: 678.87 g/mol
• Exact Mass: 678.40
• IUPAC Name: 1-N-[(2R,3S)-1-[1-[benzyl(formyl)amino]pentan-2-ylamino]-5-(3,5-difluorophenyl)-2-hydroxypentan-3-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCC(CN(C=O)Cc1ccccc1)NC[C@@H](O)[C@H](CCc1cc(F)cc(F)c1)NC(=O)c1cc(C)cc(C(=O)N(CCC)CCC)c1
• InChI: InChI=1S/C39H52F2N4O4/c1-5-11-35(26-44(27-46)25-29-12-9-8-10-13-29)42-24-37(47)36(15-14-30-20-33(40)23-34(41)21-30)43-38(48)31-18-28(4)19-32(22-31)39(49)45(16-6-2)17-7-3/h8-10,12-13,18-23,27,35-37,42,47H,5-7,11,14-17,24-26H2,1-4H3,(H,43,48)/t35?,36-,37+/m0/s1
• InChIKey: KAICZGQWUQECIV-AYZHLZKXSA-N
• XLogP: 6.04
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.87
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R,3S)-1-[1-[benzyl(formyl)amino]pentan-2-ylamino]-5-(3,5-difluorophenyl)-2-hydroxypentan-3-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2R,3S)-1-[1-[benzyl(formyl)amino]pentan-2-ylamino]-5-(3,5-difluorophenyl)-2-hydroxypentan-3-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 143004884) is 1-N-[(2R,3S)-1-[1-[benzyl(formyl)amino]pentan-2-ylamino]-5-(3,5-difluorophenyl)-2-hydroxypentan-3-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2R,3S)-1-[1-[benzyl(formyl)amino]pentan-2-ylamino]-5-(3,5-difluorophenyl)-2-hydroxypentan-3-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2R,3S)-1-[1-[benzyl(formyl)amino]pentan-2-ylamino]-5-(3,5-difluorophenyl)-2-hydroxypentan-3-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCC(CN(C=O)Cc1ccccc1)NC[C@@H](O)[C@H](CCc1cc(F)cc(F)c1)NC(=O)c1cc(C)cc(C(=O)N(CCC)CCC)c1.

What is the InChIKey of 1-N-[(2R,3S)-1-[1-[benzyl(formyl)amino]pentan-2-ylamino]-5-(3,5-difluorophenyl)-2-hydroxypentan-3-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is KAICZGQWUQECIV-AYZHLZKXSA-N. The full InChI is InChI=1S/C39H52F2N4O4/c1-5-11-35(26-44(27-46)25-29-12-9-8-10-13-29)42-24-37(47)36(15-14-30-20-33(40)23-34(41)21-30)43-38(48)31-18-28(4)19-32(22-31)39(49)45(16-6-2)17-7-3/h8-10,12-13,18-23,27,35-37,42,47H,5-7,11,14-17,24-26H2,1-4H3,(H,43,48)/t35?,36-,37+/m0/s1.

What are the key properties of 1-N-[(2R,3S)-1-[1-[benzyl(formyl)amino]pentan-2-ylamino]-5-(3,5-difluorophenyl)-2-hydroxypentan-3-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2R,3S)-1-[1-[benzyl(formyl)amino]pentan-2-ylamino]-5-(3,5-difluorophenyl)-2-hydroxypentan-3-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 678.87 g/mol, XLogP of 6.04, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2R,3S)-1-[1-[benzyl(formyl)amino]pentan-2-ylamino]-5-(3,5-difluorophenyl)-2-hydroxypentan-3-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 143004884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).