methyl N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]carbamate

C30H41F4N3O4 — CID 10231990

About methyl N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]carbamate

methyl N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]carbamate (PubChem CID 10231990) has the molecular formula C30H41F4N3O4 and a molecular weight of 583.67 g/mol. Its IUPAC name is methyl N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]carbamate
• PubChem CID: 10231990
• Molecular Formula: C30H41F4N3O4
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.30
• IUPAC Name: methyl N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]carbamate
• SMILES: CCCCC(F)(F)CC[C@@H](NC(=O)OC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
• InChI: InChI=1S/C30H41F4N3O4/c1-4-6-11-30(33,34)12-10-25(37-29(40)41-3)28(39)36-26(16-22-14-23(31)17-24(32)15-22)27(38)19-35-18-21-9-7-8-20(5-2)13-21/h7-9,13-15,17,25-27,35,38H,4-6,10-12,16,18-19H2,1-3H3,(H,36,39)(H,37,40)/t25-,26+,27-/m1/s1
• InChIKey: GAJDHQQGXNVSMH-KWXIBIRDSA-N
• XLogP: 5.04
• TPSA: 99.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]carbamate (CID 10231990) is methyl N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]carbamate is CCCCC(F)(F)CC[C@@H](NC(=O)OC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.

What is the InChIKey of methyl N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]carbamate?

The InChIKey is GAJDHQQGXNVSMH-KWXIBIRDSA-N. The full InChI is InChI=1S/C30H41F4N3O4/c1-4-6-11-30(33,34)12-10-25(37-29(40)41-3)28(39)36-26(16-22-14-23(31)17-24(32)15-22)27(38)19-35-18-21-9-7-8-20(5-2)13-21/h7-9,13-15,17,25-27,35,38H,4-6,10-12,16,18-19H2,1-3H3,(H,36,39)(H,37,40)/t25-,26+,27-/m1/s1.

What are the key properties of methyl N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]carbamate?

methyl N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]carbamate has a molecular weight of 583.67 g/mol, XLogP of 5.04, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]carbamate is sourced from PubChem (CID 10231990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).