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

C37H49N3O7S — CID 25210581

IUPACmethyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-en-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESC=C[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/C37H49N3O7S/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/h5-11,13-16,19-22,27,31-32,34-35,41-42H,1,12,17-18,23-26H2,2-4H3,(H,38,43)(H,39,44)/t31-,32-,35-/m0/s1
InChIKeyAKHSYAOKBADMQK-QVXXBSHFSA-N
MW679.88 g/mol
LogP4.97
Rot. Bonds19

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

methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-en-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 25210581) has the molecular formula C37H49N3O7S and a molecular weight of 679.88 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-en-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-en-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID25210581
Molecular FormulaC37H49N3O7S
Molecular Weight679.88 g/mol
Exact Mass679.33
IUPAC Namemethyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-en-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESC=C[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/C37H49N3O7S/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/h5-11,13-16,19-22,27,31-32,34-35,41-42H,1,12,17-18,23-26H2,2-4H3,(H,38,43)(H,39,44)/t31-,32-,35-/m0/s1
InChIKeyAKHSYAOKBADMQK-QVXXBSHFSA-N
XLogP4.97
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.88
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-en-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-en-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-en-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 25210581) is methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-en-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-en-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-en-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is C=C[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-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-en-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is AKHSYAOKBADMQK-QVXXBSHFSA-N. The full InChI is InChI=1S/C37H49N3O7S/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/h5-11,13-16,19-22,27,31-32,34-35,41-42H,1,12,17-18,23-26H2,2-4H3,(H,38,43)(H,39,44)/t31-,32-,35-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-en-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-en-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 679.88 g/mol, XLogP of 4.97, 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-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-en-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 25210581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).