pyridin-4-ylmethyl N-[(2S)-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

C36H48F2N4O6S — CID 10146748

About pyridin-4-ylmethyl N-[(2S)-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

pyridin-4-ylmethyl N-[(2S)-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 (PubChem CID 10146748) has the molecular formula C36H48F2N4O6S and a molecular weight of 702.87 g/mol. Its IUPAC name is pyridin-4-ylmethyl N-[(2S)-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.

Molecular Properties

• Compound Name: pyridin-4-ylmethyl N-[(2S)-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
• PubChem CID: 10146748
• Molecular Formula: C36H48F2N4O6S
• Molecular Weight: 702.87 g/mol
• Exact Mass: 702.33
• IUPAC Name: pyridin-4-ylmethyl N-[(2S)-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
• SMILES: CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
• InChI: InChI=1S/C36H48F2N4O6S/c1-4-8-31(9-5-2)49(46,47)24-33(42-36(45)48-23-26-12-14-39-15-13-26)35(44)41-32(19-28-17-29(37)20-30(38)18-28)34(43)22-40-21-27-11-7-10-25(6-3)16-27/h7,10-18,20,31-34,40,43H,4-6,8-9,19,21-24H2,1-3H3,(H,41,44)(H,42,45)/t32-,33+,34+/m0/s1
• InChIKey: UDWWUBBLCSIJEP-LBFZIJHGSA-N
• XLogP: 4.78
• TPSA: 146.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.87
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl N-[(2S)-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?

The IUPAC name of pyridin-4-ylmethyl N-[(2S)-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 (CID 10146748) is pyridin-4-ylmethyl N-[(2S)-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.

What is the SMILES notation for pyridin-4-ylmethyl N-[(2S)-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?

The canonical SMILES for pyridin-4-ylmethyl N-[(2S)-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 is CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.

What is the InChIKey of pyridin-4-ylmethyl N-[(2S)-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?

The InChIKey is UDWWUBBLCSIJEP-LBFZIJHGSA-N. The full InChI is InChI=1S/C36H48F2N4O6S/c1-4-8-31(9-5-2)49(46,47)24-33(42-36(45)48-23-26-12-14-39-15-13-26)35(44)41-32(19-28-17-29(37)20-30(38)18-28)34(43)22-40-21-27-11-7-10-25(6-3)16-27/h7,10-18,20,31-34,40,43H,4-6,8-9,19,21-24H2,1-3H3,(H,41,44)(H,42,45)/t32-,33+,34+/m0/s1.

What are the key properties of pyridin-4-ylmethyl N-[(2S)-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?

pyridin-4-ylmethyl N-[(2S)-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 has a molecular weight of 702.87 g/mol, XLogP of 4.78, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-4-ylmethyl N-[(2S)-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 is sourced from PubChem (CID 10146748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).