(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

C37H62N4O7S — CID 11765347

IUPAC(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
SMILESC=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCC(CCC(C)C)CC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C37H62N4O7S/c1-6-10-31(38-37(45)33(25-29-11-8-7-9-12-29)40-49(46,47)41-19-21-48-22-20-41)36(44)39-32(35(43)34(42)23-27(4)5)24-30-17-15-28(16-18-30)14-13-26(2)3/h6-9,11-12,26-28,30-35,40,42-43H,1,10,13-25H2,2-5H3,(H,38,45)(H,39,44)/t28?,30?,31-,32-,33-,34-,35+/m0/s1
InChIKeyGTCKNCRQCCWGBA-FLAFWOFVSA-N
MW706.99 g/mol
LogP3.71
Rot. Bonds20

About (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

(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 (PubChem CID 11765347) has the molecular formula C37H62N4O7S and a molecular weight of 706.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11765347
Molecular FormulaC37H62N4O7S
Molecular Weight706.99 g/mol
Exact Mass706.43
IUPAC Name(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
SMILESC=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCC(CCC(C)C)CC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C37H62N4O7S/c1-6-10-31(38-37(45)33(25-29-11-8-7-9-12-29)40-49(46,47)41-19-21-48-22-20-41)36(44)39-32(35(43)34(42)23-27(4)5)24-30-17-15-28(16-18-30)14-13-26(2)3/h6-9,11-12,26-28,30-35,40,42-43H,1,10,13-25H2,2-5H3,(H,38,45)(H,39,44)/t28?,30?,31-,32-,33-,34-,35+/m0/s1
InChIKeyGTCKNCRQCCWGBA-FLAFWOFVSA-N
XLogP3.71
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.99
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
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
(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
(2S)-2-[[(2S)-2-benzyl-3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide
CID 15279659
2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide
CID 163915221
2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide
CID 90848894
N-[2,6-di(propan-2-yl)phenyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide
CID 19874945
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-imidazol-1-yl-1-oxopropan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 10461792
(4S)-5-cyclohexyl-2,2-difluoro-N-[(2S)-2-methylbutyl]-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(piperazin-1-ylsulfonylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide
CID 15126582

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCC(CCC(C)C)CC1)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of (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?
The InChIKey is GTCKNCRQCCWGBA-FLAFWOFVSA-N. The full InChI is InChI=1S/C37H62N4O7S/c1-6-10-31(38-37(45)33(25-29-11-8-7-9-12-29)40-49(46,47)41-19-21-48-22-20-41)36(44)39-32(35(43)34(42)23-27(4)5)24-30-17-15-28(16-18-30)14-13-26(2)3/h6-9,11-12,26-28,30-35,40,42-43H,1,10,13-25H2,2-5H3,(H,38,45)(H,39,44)/t28?,30?,31-,32-,33-,34-,35+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 706.99 g/mol, XLogP of 3.71, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11765347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).