methyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

C38H49F2N3O7S — CID 25256879

About methyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 25256879) has the molecular formula C38H49F2N3O7S and a molecular weight of 729.89 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 25256879
• Molecular Formula: C38H49F2N3O7S
• Molecular Weight: 729.89 g/mol
• Exact Mass: 729.33
• IUPAC Name: methyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)C1CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C38H49F2N3O7S/c1-25(2)21-22-43(51(48,49)33-19-7-26(23-44)8-20-33)32(24-45)5-4-6-34(27-9-10-27)41-37(46)36(42-38(47)50-3)35(28-11-15-30(39)16-12-28)29-13-17-31(40)18-14-29/h7-8,11-20,25,27,32,34-36,44-45H,4-6,9-10,21-24H2,1-3H3,(H,41,46)(H,42,47)/t32-,34+,36-/m0/s1
• InChIKey: NIPKOCPNMFSYQT-ZLDOSMGMSA-N
• XLogP: 5.48
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.89
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (CID 25256879) is methyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)C1CC1)C(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of methyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is NIPKOCPNMFSYQT-ZLDOSMGMSA-N. The full InChI is InChI=1S/C38H49F2N3O7S/c1-25(2)21-22-43(51(48,49)33-19-7-26(23-44)8-20-33)32(24-45)5-4-6-34(27-9-10-27)41-37(46)36(42-38(47)50-3)35(28-11-15-30(39)16-12-28)29-13-17-31(40)18-14-29/h7-8,11-20,25,27,32,34-36,44-45H,4-6,9-10,21-24H2,1-3H3,(H,41,46)(H,42,47)/t32-,34+,36-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 729.89 g/mol, XLogP of 5.48, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 25256879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).