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

C23H38N2O3 — CID 10408091

IUPAC(2S)-2-amino-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]pent-4-enamide
SMILESC=CC[C@H](N)C(=O)N[C@@H](CCCCCc1ccccc1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C23H38N2O3/c1-4-11-19(24)23(28)25-20(22(27)21(26)16-17(2)3)15-10-6-9-14-18-12-7-5-8-13-18/h4-5,7-8,12-13,17,19-22,26-27H,1,6,9-11,14-16,24H2,2-3H3,(H,25,28)/t19-,20-,21-,22+/m0/s1
InChIKeyDJGPWJMZJCCIAM-MYGLTJDJSA-N
MW390.57 g/mol
LogP2.95
Rot. Bonds14

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

(2S)-2-amino-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]pent-4-enamide (PubChem CID 10408091) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is (2S)-2-amino-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]pent-4-enamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]pent-4-enamide
PubChem CID10408091
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Name(2S)-2-amino-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]pent-4-enamide
SMILESC=CC[C@H](N)C(=O)N[C@@H](CCCCCc1ccccc1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C23H38N2O3/c1-4-11-19(24)23(28)25-20(22(27)21(26)16-17(2)3)15-10-6-9-14-18-12-7-5-8-13-18/h4-5,7-8,12-13,17,19-22,26-27H,1,6,9-11,14-16,24H2,2-3H3,(H,25,28)/t19-,20-,21-,22+/m0/s1
InChIKeyDJGPWJMZJCCIAM-MYGLTJDJSA-N
XLogP2.95
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl N-[(4R,5S,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]carbamate
CID 10048621
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-[(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)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-(4-naphthalen-1-ylcyclohexyl)heptan-2-yl]pent-4-enamide
CID 10344489
(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide
CID 70108246
5-amino-1-phenyloct-7-en-4-one
CID 116606858
(2R)-2-amino-N-pent-4-en-2-yl-3-phenylpropanamide
CID 103797386
(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid
CID 104983349
benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate
CID 10913307
3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 18466027
(2S)-2-amino-4-methyl-N-(3-phenylpropyl)pentanamide
CID 22691113

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]pent-4-enamide?
The IUPAC name of (2S)-2-amino-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]pent-4-enamide (CID 10408091) is (2S)-2-amino-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]pent-4-enamide.
What is the SMILES notation for (2S)-2-amino-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]pent-4-enamide?
The canonical SMILES for (2S)-2-amino-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]pent-4-enamide is C=CC[C@H](N)C(=O)N[C@@H](CCCCCc1ccccc1)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of (2S)-2-amino-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]pent-4-enamide?
The InChIKey is DJGPWJMZJCCIAM-MYGLTJDJSA-N. The full InChI is InChI=1S/C23H38N2O3/c1-4-11-19(24)23(28)25-20(22(27)21(26)16-17(2)3)15-10-6-9-14-18-12-7-5-8-13-18/h4-5,7-8,12-13,17,19-22,26-27H,1,6,9-11,14-16,24H2,2-3H3,(H,25,28)/t19-,20-,21-,22+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]pent-4-enamide?
(2S)-2-amino-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]pent-4-enamide has a molecular weight of 390.57 g/mol, XLogP of 2.95, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]pent-4-enamide is sourced from PubChem (CID 10408091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).