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

C38H51N3O7S — CID 25260302

IUPACmethyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=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(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H51N3O7S/c1-27(2)23-24-41(49(46,47)33-21-17-28(25-42)18-22-33)32(26-43)15-10-16-34(29-19-20-29)39-37(44)36(40-38(45)48-3)35(30-11-6-4-7-12-30)31-13-8-5-9-14-31/h4-9,11-14,17-18,21-22,27,29,32,34-36,42-43H,10,15-16,19-20,23-26H2,1-3H3,(H,39,44)(H,40,45)/t32-,34+,36-/m0/s1
InChIKeySCNPINUVIZPCPY-ZLDOSMGMSA-N
MW693.91 g/mol
LogP5.20
Rot. Bonds19

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

methyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 25260302) has the molecular formula C38H51N3O7S and a molecular weight of 693.91 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]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID25260302
Molecular FormulaC38H51N3O7S
Molecular Weight693.91 g/mol
Exact Mass693.34
IUPAC Namemethyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=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(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H51N3O7S/c1-27(2)23-24-41(49(46,47)33-21-17-28(25-42)18-22-33)32(26-43)15-10-16-34(29-19-20-29)39-37(44)36(40-38(45)48-3)35(30-11-6-4-7-12-30)31-13-8-5-9-14-31/h4-9,11-14,17-18,21-22,27,29,32,34-36,42-43H,10,15-16,19-20,23-26H2,1-3H3,(H,39,44)(H,40,45)/t32-,34+,36-/m0/s1
InChIKeySCNPINUVIZPCPY-ZLDOSMGMSA-N
XLogP5.20
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.91
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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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]-1-oxo-3,3-diphenylpropan-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]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 25260302) is methyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-1-oxo-3,3-diphenylpropan-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]-1-oxo-3,3-diphenylpropan-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]-1-oxo-3,3-diphenylpropan-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(c1ccccc1)c1ccccc1.
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]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is SCNPINUVIZPCPY-ZLDOSMGMSA-N. The full InChI is InChI=1S/C38H51N3O7S/c1-27(2)23-24-41(49(46,47)33-21-17-28(25-42)18-22-33)32(26-43)15-10-16-34(29-19-20-29)39-37(44)36(40-38(45)48-3)35(30-11-6-4-7-12-30)31-13-8-5-9-14-31/h4-9,11-14,17-18,21-22,27,29,32,34-36,42-43H,10,15-16,19-20,23-26H2,1-3H3,(H,39,44)(H,40,45)/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]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 693.91 g/mol, XLogP of 5.20, 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]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 25260302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).