methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C35H41N5O6S — CID 71589810

IUPACmethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(Cc1cccnc1)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H41N5O6S/c1-46-35(43)39-33(32(27-12-4-2-5-13-27)28-14-6-3-7-15-28)34(42)38-22-9-8-16-30(25-41)40(24-26-11-10-21-37-23-26)47(44,45)31-19-17-29(36)18-20-31/h2-7,10-15,17-21,23,30,32-33,41H,8-9,16,22,24-25,36H2,1H3,(H,38,42)(H,39,43)/t30-,33-/m0/s1
InChIKeyHFUXRPBSYXZPSJ-DITALETJSA-N
MW659.81 g/mol
LogP4.06
Rot. Bonds16

About methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 71589810) has the molecular formula C35H41N5O6S and a molecular weight of 659.81 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID71589810
Molecular FormulaC35H41N5O6S
Molecular Weight659.81 g/mol
Exact Mass659.28
IUPAC Namemethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(Cc1cccnc1)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H41N5O6S/c1-46-35(43)39-33(32(27-12-4-2-5-13-27)28-14-6-3-7-15-28)34(42)38-22-9-8-16-30(25-41)40(24-26-11-10-21-37-23-26)47(44,45)31-19-17-29(36)18-20-31/h2-7,10-15,17-21,23,30,32-33,41H,8-9,16,22,24-25,36H2,1H3,(H,38,42)(H,39,43)/t30-,33-/m0/s1
InChIKeyHFUXRPBSYXZPSJ-DITALETJSA-N
XLogP4.06
TPSA163.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.81
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-6-hydroxyhexyl]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-[[(5S)-5-[(4-aminophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 71589810) is methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(Cc1cccnc1)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is HFUXRPBSYXZPSJ-DITALETJSA-N. The full InChI is InChI=1S/C35H41N5O6S/c1-46-35(43)39-33(32(27-12-4-2-5-13-27)28-14-6-3-7-15-28)34(42)38-22-9-8-16-30(25-41)40(24-26-11-10-21-37-23-26)47(44,45)31-19-17-29(36)18-20-31/h2-7,10-15,17-21,23,30,32-33,41H,8-9,16,22,24-25,36H2,1H3,(H,38,42)(H,39,43)/t30-,33-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 659.81 g/mol, XLogP of 4.06, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 71589810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).