(2S)-N-[(5S)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(1-methoxyethenylamino)-3,3-diphenylpropanamide

C35H48N4O5S — CID 89047368

IUPAC(2S)-N-[(5S)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(1-methoxyethenylamino)-3,3-diphenylpropanamide
SMILESC=C(N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(CN)cc1)C(c1ccccc1)c1ccccc1)OC
InChIInChI=1S/C35H48N4O5S/c1-26(2)24-39(45(42,43)32-20-18-28(23-36)19-21-32)31(25-40)17-11-12-22-37-35(41)34(38-27(3)44-4)33(29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-10,13-16,18-21,26,31,33-34,38,40H,3,11-12,17,22-25,36H2,1-2,4H3,(H,37,41)/t31-,34-/m0/s1
InChIKeyFMTSHWIDCDMQLZ-VBTAUBHQSA-N
MW636.86 g/mol
LogP4.35
Rot. Bonds19

About (2S)-N-[(5S)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(1-methoxyethenylamino)-3,3-diphenylpropanamide

(2S)-N-[(5S)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(1-methoxyethenylamino)-3,3-diphenylpropanamide (PubChem CID 89047368) has the molecular formula C35H48N4O5S and a molecular weight of 636.86 g/mol. Its IUPAC name is (2S)-N-[(5S)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(1-methoxyethenylamino)-3,3-diphenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(5S)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(1-methoxyethenylamino)-3,3-diphenylpropanamide
PubChem CID89047368
Molecular FormulaC35H48N4O5S
Molecular Weight636.86 g/mol
Exact Mass636.33
IUPAC Name(2S)-N-[(5S)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(1-methoxyethenylamino)-3,3-diphenylpropanamide
SMILESC=C(N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(CN)cc1)C(c1ccccc1)c1ccccc1)OC
InChIInChI=1S/C35H48N4O5S/c1-26(2)24-39(45(42,43)32-20-18-28(23-36)19-21-32)31(25-40)17-11-12-22-37-35(41)34(38-27(3)44-4)33(29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-10,13-16,18-21,26,31,33-34,38,40H,3,11-12,17,22-25,36H2,1-2,4H3,(H,37,41)/t31-,34-/m0/s1
InChIKeyFMTSHWIDCDMQLZ-VBTAUBHQSA-N
XLogP4.35
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.86
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5S)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(1-methoxyethenylamino)-3,3-diphenylpropanamide?
The IUPAC name of (2S)-N-[(5S)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(1-methoxyethenylamino)-3,3-diphenylpropanamide (CID 89047368) is (2S)-N-[(5S)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(1-methoxyethenylamino)-3,3-diphenylpropanamide.
What is the SMILES notation for (2S)-N-[(5S)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(1-methoxyethenylamino)-3,3-diphenylpropanamide?
The canonical SMILES for (2S)-N-[(5S)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(1-methoxyethenylamino)-3,3-diphenylpropanamide is C=C(N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(CN)cc1)C(c1ccccc1)c1ccccc1)OC.
What is the InChIKey of (2S)-N-[(5S)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(1-methoxyethenylamino)-3,3-diphenylpropanamide?
The InChIKey is FMTSHWIDCDMQLZ-VBTAUBHQSA-N. The full InChI is InChI=1S/C35H48N4O5S/c1-26(2)24-39(45(42,43)32-20-18-28(23-36)19-21-32)31(25-40)17-11-12-22-37-35(41)34(38-27(3)44-4)33(29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-10,13-16,18-21,26,31,33-34,38,40H,3,11-12,17,22-25,36H2,1-2,4H3,(H,37,41)/t31-,34-/m0/s1.
What are the key properties of (2S)-N-[(5S)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(1-methoxyethenylamino)-3,3-diphenylpropanamide?
(2S)-N-[(5S)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(1-methoxyethenylamino)-3,3-diphenylpropanamide has a molecular weight of 636.86 g/mol, XLogP of 4.35, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5S)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(1-methoxyethenylamino)-3,3-diphenylpropanamide is sourced from PubChem (CID 89047368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).