N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]cyclopropanecarboxamide;hydrochloride

C30H42ClF2N3O5S — CID 162309358

About N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]cyclopropanecarboxamide;hydrochloride

N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]cyclopropanecarboxamide;hydrochloride (PubChem CID 162309358) has the molecular formula C30H42ClF2N3O5S and a molecular weight of 630.20 g/mol. Its IUPAC name is N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]cyclopropanecarboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]cyclopropanecarboxamide;hydrochloride
• PubChem CID: 162309358
• Molecular Formula: C30H42ClF2N3O5S
• Molecular Weight: 630.20 g/mol
• Exact Mass: 629.25
• IUPAC Name: N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]cyclopropanecarboxamide;hydrochloride
• SMILES: CCCCS(=O)(=O)C[C@@H](NC(=O)C1CC1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.Cl
• InChI: InChI=1S/C30H41F2N3O5S.ClH/c1-3-5-11-41(39,40)19-27(35-29(37)23-9-10-23)30(38)34-26(15-22-13-24(31)16-25(32)14-22)28(36)18-33-17-21-8-6-7-20(4-2)12-21;/h6-8,12-14,16,23,26-28,33,36H,3-5,9-11,15,17-19H2,1-2H3,(H,34,38)(H,35,37);1H/t26-,27+,28+;/m0./s1
• InChIKey: GHESQBXMFNVNRI-PVVUSECVSA-N
• XLogP: 3.24
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.20
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]cyclopropanecarboxamide;hydrochloride?

The IUPAC name of N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]cyclopropanecarboxamide;hydrochloride (CID 162309358) is N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]cyclopropanecarboxamide;hydrochloride.

What is the SMILES notation for N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]cyclopropanecarboxamide;hydrochloride?

The canonical SMILES for N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]cyclopropanecarboxamide;hydrochloride is CCCCS(=O)(=O)C[C@@H](NC(=O)C1CC1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.Cl.

What is the InChIKey of N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]cyclopropanecarboxamide;hydrochloride?

The InChIKey is GHESQBXMFNVNRI-PVVUSECVSA-N. The full InChI is InChI=1S/C30H41F2N3O5S.ClH/c1-3-5-11-41(39,40)19-27(35-29(37)23-9-10-23)30(38)34-26(15-22-13-24(31)16-25(32)14-22)28(36)18-33-17-21-8-6-7-20(4-2)12-21;/h6-8,12-14,16,23,26-28,33,36H,3-5,9-11,15,17-19H2,1-2H3,(H,34,38)(H,35,37);1H/t26-,27+,28+;/m0./s1.

What are the key properties of N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]cyclopropanecarboxamide;hydrochloride?

N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]cyclopropanecarboxamide;hydrochloride has a molecular weight of 630.20 g/mol, XLogP of 3.24, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]cyclopropanecarboxamide;hydrochloride is sourced from PubChem (CID 162309358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).