N-[(6S,7R,8S)-1-cyclohexyl-7,8-dihydroxy-10-methylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide

C29H54N4O7S — CID 15296758

IUPACN-[(6S,7R,8S)-1-cyclohexyl-7,8-dihydroxy-10-methylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide
SMILESC=CCC(NC(=O)CNS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CCCCCC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C29H54N4O7S/c1-4-11-25(31-27(35)21-30-41(38,39)33-16-18-40-19-17-33)29(37)32-24(28(36)26(34)20-22(2)3)15-10-6-9-14-23-12-7-5-8-13-23/h4,22-26,28,30,34,36H,1,5-21H2,2-3H3,(H,31,35)(H,32,37)/t24-,25?,26-,28+/m0/s1
InChIKeyNETJXNAGURZQTL-KXNRUXQSSA-N
MW602.84 g/mol
LogP2.00
Rot. Bonds19

About N-[(6S,7R,8S)-1-cyclohexyl-7,8-dihydroxy-10-methylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide

N-[(6S,7R,8S)-1-cyclohexyl-7,8-dihydroxy-10-methylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide (PubChem CID 15296758) has the molecular formula C29H54N4O7S and a molecular weight of 602.84 g/mol. Its IUPAC name is N-[(6S,7R,8S)-1-cyclohexyl-7,8-dihydroxy-10-methylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide.

Molecular Properties

Compound NameN-[(6S,7R,8S)-1-cyclohexyl-7,8-dihydroxy-10-methylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide
PubChem CID15296758
Molecular FormulaC29H54N4O7S
Molecular Weight602.84 g/mol
Exact Mass602.37
IUPAC NameN-[(6S,7R,8S)-1-cyclohexyl-7,8-dihydroxy-10-methylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide
SMILESC=CCC(NC(=O)CNS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CCCCCC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C29H54N4O7S/c1-4-11-25(31-27(35)21-30-41(38,39)33-16-18-40-19-17-33)29(37)32-24(28(36)26(34)20-22(2)3)15-10-6-9-14-23-12-7-5-8-13-23/h4,22-26,28,30,34,36H,1,5-21H2,2-3H3,(H,31,35)(H,32,37)/t24-,25?,26-,28+/m0/s1
InChIKeyNETJXNAGURZQTL-KXNRUXQSSA-N
XLogP2.00
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.84
LogP ≤ 52.00
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 N-[(6S,7R,8S)-1-cyclohexyl-7,8-dihydroxy-10-methylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6S,7R,8S)-1-cyclohexyl-7,8-dihydroxy-10-methylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide?
The IUPAC name of 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) is N-[(6S,7R,8S)-1-cyclohexyl-7,8-dihydroxy-10-methylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide.
What is the SMILES notation for N-[(6S,7R,8S)-1-cyclohexyl-7,8-dihydroxy-10-methylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide?
The canonical SMILES for N-[(6S,7R,8S)-1-cyclohexyl-7,8-dihydroxy-10-methylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide is C=CCC(NC(=O)CNS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CCCCCC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of N-[(6S,7R,8S)-1-cyclohexyl-7,8-dihydroxy-10-methylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide?
The InChIKey is NETJXNAGURZQTL-KXNRUXQSSA-N. The full InChI is InChI=1S/C29H54N4O7S/c1-4-11-25(31-27(35)21-30-41(38,39)33-16-18-40-19-17-33)29(37)32-24(28(36)26(34)20-22(2)3)15-10-6-9-14-23-12-7-5-8-13-23/h4,22-26,28,30,34,36H,1,5-21H2,2-3H3,(H,31,35)(H,32,37)/t24-,25?,26-,28+/m0/s1.
What are the key properties of N-[(6S,7R,8S)-1-cyclohexyl-7,8-dihydroxy-10-methylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide?
N-[(6S,7R,8S)-1-cyclohexyl-7,8-dihydroxy-10-methylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide has a molecular weight of 602.84 g/mol, XLogP of 2.00, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,7R,8S)-1-cyclohexyl-7,8-dihydroxy-10-methylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide is sourced from PubChem (CID 15296758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).