cyclopentyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;hydrochloride

C35H52ClF2N3O6S — CID 158209258

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

cyclopentyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;hydrochloride (PubChem CID 158209258) has the molecular formula C35H52ClF2N3O6S and a molecular weight of 716.33 g/mol. Its IUPAC name is cyclopentyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: cyclopentyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;hydrochloride
• PubChem CID: 158209258
• Molecular Formula: C35H52ClF2N3O6S
• Molecular Weight: 716.33 g/mol
• Exact Mass: 715.32
• IUPAC Name: cyclopentyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;hydrochloride
• SMILES: CCCC(CCC)S(=O)(=O)CC(NC(=O)OC1CCCC1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.Cl
• InChI: InChI=1S/C35H51F2N3O6S.ClH/c1-4-10-30(11-5-2)47(44,45)23-32(40-35(43)46-29-14-7-8-15-29)34(42)39-31(19-26-17-27(36)20-28(37)18-26)33(41)22-38-21-25-13-9-12-24(6-3)16-25;/h9,12-13,16-18,20,29-33,38,41H,4-8,10-11,14-15,19,21-23H2,1-3H3,(H,39,42)(H,40,43);1H/t31-,32?,33+;/m0./s1
• InChIKey: ZGYNYRHKPDLGLB-YVWZOWDPSA-N
• XLogP: 5.55
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.33
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of cyclopentyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;hydrochloride (CID 158209258) is cyclopentyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;hydrochloride.

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

The canonical SMILES for cyclopentyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;hydrochloride is CCCC(CCC)S(=O)(=O)CC(NC(=O)OC1CCCC1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.Cl.

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

The InChIKey is ZGYNYRHKPDLGLB-YVWZOWDPSA-N. The full InChI is InChI=1S/C35H51F2N3O6S.ClH/c1-4-10-30(11-5-2)47(44,45)23-32(40-35(43)46-29-14-7-8-15-29)34(42)39-31(19-26-17-27(36)20-28(37)18-26)33(41)22-38-21-25-13-9-12-24(6-3)16-25;/h9,12-13,16-18,20,29-33,38,41H,4-8,10-11,14-15,19,21-23H2,1-3H3,(H,39,42)(H,40,43);1H/t31-,32?,33+;/m0./s1.

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

cyclopentyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;hydrochloride has a molecular weight of 716.33 g/mol, XLogP of 5.55, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 158209258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).