(2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide

C36H54N4O7S — CID 10484751

IUPAC(2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide
SMILESC=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CCCCCc1ccccc1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C36H54N4O7S/c1-4-14-31(38-36(44)32(26-29-18-11-6-12-19-29)39-48(45,46)40-21-23-47-24-22-40)35(43)37-30(34(42)33(41)25-27(2)3)20-13-7-10-17-28-15-8-5-9-16-28/h4-6,8-9,11-12,15-16,18-19,27,30-34,39,41-42H,1,7,10,13-14,17,20-26H2,2-3H3,(H,37,43)(H,38,44)/t30-,31-,32-,33-,34+/m0/s1
InChIKeyOYRHVNUUSLYZAQ-PJRHAEEISA-N
MW686.92 g/mol
LogP2.88
Rot. Bonds21

About (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide

(2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide (PubChem CID 10484751) has the molecular formula C36H54N4O7S and a molecular weight of 686.92 g/mol. Its IUPAC name is (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide.

Molecular Properties

Compound Name(2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide
PubChem CID10484751
Molecular FormulaC36H54N4O7S
Molecular Weight686.92 g/mol
Exact Mass686.37
IUPAC Name(2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide
SMILESC=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CCCCCc1ccccc1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C36H54N4O7S/c1-4-14-31(38-36(44)32(26-29-18-11-6-12-19-29)39-48(45,46)40-21-23-47-24-22-40)35(43)37-30(34(42)33(41)25-27(2)3)20-13-7-10-17-28-15-8-5-9-16-28/h4-6,8-9,11-12,15-16,18-19,27,30-34,39,41-42H,1,7,10,13-14,17,20-26H2,2-3H3,(H,37,43)(H,38,44)/t30-,31-,32-,33-,34+/m0/s1
InChIKeyOYRHVNUUSLYZAQ-PJRHAEEISA-N
XLogP2.88
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.92
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide with MolForge

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Related Compounds

N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide
CID 15296756
(2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide
CID 10393741
(2S)-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-[4-(3-methylbutyl)cyclohexyl]heptan-2-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide
CID 11765347
(2S)-2-amino-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]pent-4-enamide
CID 10408091
N-[(6S,7R,8S)-1-cyclohexyl-7,8-dihydroxy-10-methylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide
CID 15296758
(2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide;hydrochloride
CID 45264234
(4S)-2,2-difluoro-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxo-5-phenylpentanamide
CID 15126560
N-[2,6-di(propan-2-yl)phenyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide
CID 19874945
tert-butyl N-[(4R,5S,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]carbamate
CID 10048621
N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-8-morpholin-4-yloctanamide
CID 24876301
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 163774011
(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide
CID 70108246

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide?
The IUPAC name of (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide (CID 10484751) is (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide.
What is the SMILES notation for (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide?
The canonical SMILES for (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide is C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CCCCCc1ccccc1)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide?
The InChIKey is OYRHVNUUSLYZAQ-PJRHAEEISA-N. The full InChI is InChI=1S/C36H54N4O7S/c1-4-14-31(38-36(44)32(26-29-18-11-6-12-19-29)39-48(45,46)40-21-23-47-24-22-40)35(43)37-30(34(42)33(41)25-27(2)3)20-13-7-10-17-28-15-8-5-9-16-28/h4-6,8-9,11-12,15-16,18-19,27,30-34,39,41-42H,1,7,10,13-14,17,20-26H2,2-3H3,(H,37,43)(H,38,44)/t30-,31-,32-,33-,34+/m0/s1.
What are the key properties of (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide?
(2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide has a molecular weight of 686.92 g/mol, XLogP of 2.88, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide is sourced from PubChem (CID 10484751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).