(2S)-5-[[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-3,4-dihydrochromene-7-carbonyl]amino]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-sulfanylidene-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid

C51H70N2O9S — CID 177275191

IUPAC(2S)-5-[[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-3,4-dihydrochromene-7-carbonyl]amino]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-sulfanylidene-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
SMILESCC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(C)c(C(=O)NCCCC(C(=O)O)N3Cc4c(cc(O)c5c4O[C@](C)(CC/C=C(\C)CCC=C(C)C)[C@@H](O)C5)C3=S)cc(O)c2C[C@@H]1O
InChIInChI=1S/C51H70N2O9S/c1-30(2)15-10-17-32(5)19-12-22-50(8)43(56)27-37-41(54)25-35(34(7)45(37)61-50)47(58)52-24-14-21-40(49(59)60)53-29-39-36(48(53)63)26-42(55)38-28-44(57)51(9,62-46(38)39)23-13-20-33(6)18-11-16-31(3)4/h15-16,19-20,25-26,40,43-44,54-57H,10-14,17-18,21-24,27-29H2,1-9H3,(H,52,58)(H,59,60)/b32-19+,33-20+/t40?,43-,44-,50+,51+/m0/s1
InChIKeyWKZLPLJRJQBOLG-LJNCNBRSSA-N
MW887.19 g/mol
LogP9.62
Rot. Bonds19

About (2S)-5-[[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-3,4-dihydrochromene-7-carbonyl]amino]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-sulfanylidene-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid

(2S)-5-[[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-3,4-dihydrochromene-7-carbonyl]amino]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-sulfanylidene-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid (PubChem CID 177275191) has the molecular formula C51H70N2O9S and a molecular weight of 887.19 g/mol. Its IUPAC name is (2S)-5-[[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-3,4-dihydrochromene-7-carbonyl]amino]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-sulfanylidene-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-3,4-dihydrochromene-7-carbonyl]amino]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-sulfanylidene-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
PubChem CID177275191
Molecular FormulaC51H70N2O9S
Molecular Weight887.19 g/mol
Exact Mass886.48
IUPAC Name(2S)-5-[[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-3,4-dihydrochromene-7-carbonyl]amino]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-sulfanylidene-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
SMILESCC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(C)c(C(=O)NCCCC(C(=O)O)N3Cc4c(cc(O)c5c4O[C@](C)(CC/C=C(\C)CCC=C(C)C)[C@@H](O)C5)C3=S)cc(O)c2C[C@@H]1O
InChIInChI=1S/C51H70N2O9S/c1-30(2)15-10-17-32(5)19-12-22-50(8)43(56)27-37-41(54)25-35(34(7)45(37)61-50)47(58)52-24-14-21-40(49(59)60)53-29-39-36(48(53)63)26-42(55)38-28-44(57)51(9,62-46(38)39)23-13-20-33(6)18-11-16-31(3)4/h15-16,19-20,25-26,40,43-44,54-57H,10-14,17-18,21-24,27-29H2,1-9H3,(H,52,58)(H,59,60)/b32-19+,33-20+/t40?,43-,44-,50+,51+/m0/s1
InChIKeyWKZLPLJRJQBOLG-LJNCNBRSSA-N
XLogP9.62
TPSA169.02 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.19
LogP ≤ 59.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-5-[[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-3,4-dihydrochromene-7-carbonyl]amino]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-sulfanylidene-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-3,4-dihydrochromene-7-carbonyl]amino]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-sulfanylidene-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid?
The IUPAC name of (2S)-5-[[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-3,4-dihydrochromene-7-carbonyl]amino]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-sulfanylidene-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid (CID 177275191) is (2S)-5-[[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-3,4-dihydrochromene-7-carbonyl]amino]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-sulfanylidene-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid.
What is the SMILES notation for (2S)-5-[[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-3,4-dihydrochromene-7-carbonyl]amino]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-sulfanylidene-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid?
The canonical SMILES for (2S)-5-[[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-3,4-dihydrochromene-7-carbonyl]amino]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-sulfanylidene-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid is CC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(C)c(C(=O)NCCCC(C(=O)O)N3Cc4c(cc(O)c5c4O[C@](C)(CC/C=C(\C)CCC=C(C)C)[C@@H](O)C5)C3=S)cc(O)c2C[C@@H]1O.
What is the InChIKey of (2S)-5-[[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-3,4-dihydrochromene-7-carbonyl]amino]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-sulfanylidene-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid?
The InChIKey is WKZLPLJRJQBOLG-LJNCNBRSSA-N. The full InChI is InChI=1S/C51H70N2O9S/c1-30(2)15-10-17-32(5)19-12-22-50(8)43(56)27-37-41(54)25-35(34(7)45(37)61-50)47(58)52-24-14-21-40(49(59)60)53-29-39-36(48(53)63)26-42(55)38-28-44(57)51(9,62-46(38)39)23-13-20-33(6)18-11-16-31(3)4/h15-16,19-20,25-26,40,43-44,54-57H,10-14,17-18,21-24,27-29H2,1-9H3,(H,52,58)(H,59,60)/b32-19+,33-20+/t40?,43-,44-,50+,51+/m0/s1.
What are the key properties of (2S)-5-[[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-3,4-dihydrochromene-7-carbonyl]amino]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-sulfanylidene-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid?
(2S)-5-[[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-3,4-dihydrochromene-7-carbonyl]amino]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-sulfanylidene-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid has a molecular weight of 887.19 g/mol, XLogP of 9.62, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-3,4-dihydrochromene-7-carbonyl]amino]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-sulfanylidene-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid is sourced from PubChem (CID 177275191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).