tert-butyl N-[(2S)-3-(3-butylimidazol-4-yl)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C34H47F2N5O4 — CID 58802804

About tert-butyl N-[(2S)-3-(3-butylimidazol-4-yl)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(3-butylimidazol-4-yl)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 58802804) has the molecular formula C34H47F2N5O4 and a molecular weight of 627.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(3-butylimidazol-4-yl)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-(3-butylimidazol-4-yl)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 58802804
• Molecular Formula: C34H47F2N5O4
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.36
• IUPAC Name: tert-butyl N-[(2S)-3-(3-butylimidazol-4-yl)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCCn1cncc1C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
• InChI: InChI=1S/C34H47F2N5O4/c1-6-8-12-41-22-38-20-28(41)18-30(40-33(44)45-34(3,4)5)32(43)39-29(16-25-14-26(35)17-27(36)15-25)31(42)21-37-19-24-11-9-10-23(7-2)13-24/h9-11,13-15,17,20,22,29-31,37,42H,6-8,12,16,18-19,21H2,1-5H3,(H,39,43)(H,40,44)/t29-,30-,31+/m0/s1
• InChIKey: YXMOCPRSUFLAJT-RWSKJCERSA-N
• XLogP: 4.84
• TPSA: 117.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-3-(3-butylimidazol-4-yl)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 58802804) is tert-butyl N-[(2S)-3-(3-butylimidazol-4-yl)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-3-(3-butylimidazol-4-yl)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCCCn1cncc1C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.

What is the InChIKey of tert-butyl N-[(2S)-3-(3-butylimidazol-4-yl)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is YXMOCPRSUFLAJT-RWSKJCERSA-N. The full InChI is InChI=1S/C34H47F2N5O4/c1-6-8-12-41-22-38-20-28(41)18-30(40-33(44)45-34(3,4)5)32(43)39-29(16-25-14-26(35)17-27(36)15-25)31(42)21-37-19-24-11-9-10-23(7-2)13-24/h9-11,13-15,17,20,22,29-31,37,42H,6-8,12,16,18-19,21H2,1-5H3,(H,39,43)(H,40,44)/t29-,30-,31+/m0/s1.

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

tert-butyl N-[(2S)-3-(3-butylimidazol-4-yl)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 627.78 g/mol, XLogP of 4.84, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-(3-butylimidazol-4-yl)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58802804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).