methyl N-[(2S)-1-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C37H51N3O7S — CID 25210597

IUPACmethyl N-[(2S)-1-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCC[C@@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H51N3O7S/c1-5-31(17-12-18-32(26-42)40(24-23-27(2)3)48(45,46)33-21-19-28(25-41)20-22-33)38-36(43)35(39-37(44)47-4)34(29-13-8-6-9-14-29)30-15-10-7-11-16-30/h6-11,13-16,19-22,27,31-32,34-35,41-42H,5,12,17-18,23-26H2,1-4H3,(H,38,43)(H,39,44)/t31-,32-,35-/m0/s1
InChIKeyFSICGYTZMPODKR-QVXXBSHFSA-N
MW681.90 g/mol
LogP5.20
Rot. Bonds19

About methyl N-[(2S)-1-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 25210597) has the molecular formula C37H51N3O7S and a molecular weight of 681.90 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID25210597
Molecular FormulaC37H51N3O7S
Molecular Weight681.90 g/mol
Exact Mass681.34
IUPAC Namemethyl N-[(2S)-1-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCC[C@@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H51N3O7S/c1-5-31(17-12-18-32(26-42)40(24-23-27(2)3)48(45,46)33-21-19-28(25-41)20-22-33)38-36(43)35(39-37(44)47-4)34(29-13-8-6-9-14-29)30-15-10-7-11-16-30/h6-11,13-16,19-22,27,31-32,34-35,41-42H,5,12,17-18,23-26H2,1-4H3,(H,38,43)(H,39,44)/t31-,32-,35-/m0/s1
InChIKeyFSICGYTZMPODKR-QVXXBSHFSA-N
XLogP5.20
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.90
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]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-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 25210597) is methyl N-[(2S)-1-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is CC[C@@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is FSICGYTZMPODKR-QVXXBSHFSA-N. The full InChI is InChI=1S/C37H51N3O7S/c1-5-31(17-12-18-32(26-42)40(24-23-27(2)3)48(45,46)33-21-19-28(25-41)20-22-33)38-36(43)35(39-37(44)47-4)34(29-13-8-6-9-14-29)30-15-10-7-11-16-30/h6-11,13-16,19-22,27,31-32,34-35,41-42H,5,12,17-18,23-26H2,1-4H3,(H,38,43)(H,39,44)/t31-,32-,35-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 681.90 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-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 25210597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).