(2S)-5-[[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-3,4-dihydrochromene-7-carbothioyl]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

C51H70N2O8S2 — CID 177275114

IUPAC(2S)-5-[[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-3,4-dihydrochromene-7-carbothioyl]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(=S)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/C51H70N2O8S2/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)60-50)47(62)52-24-14-21-40(49(58)59)53-29-39-36(48(53)63)26-42(55)38-28-44(57)51(9,61-46(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,52,62)(H,58,59)/b32-19+,33-20+/t40?,43-,44-,50+,51+/m0/s1
InChIKeyZKUUKKCYOZNYKF-LJNCNBRSSA-N
MW903.26 g/mol
LogP10.15
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-carbothioyl]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-carbothioyl]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 177275114) has the molecular formula C51H70N2O8S2 and a molecular weight of 903.26 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-carbothioyl]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-carbothioyl]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 CID177275114
Molecular FormulaC51H70N2O8S2
Molecular Weight903.26 g/mol
Exact Mass902.46
IUPAC Name(2S)-5-[[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-3,4-dihydrochromene-7-carbothioyl]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(=S)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/C51H70N2O8S2/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)60-50)47(62)52-24-14-21-40(49(58)59)53-29-39-36(48(53)63)26-42(55)38-28-44(57)51(9,61-46(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,52,62)(H,58,59)/b32-19+,33-20+/t40?,43-,44-,50+,51+/m0/s1
InChIKeyZKUUKKCYOZNYKF-LJNCNBRSSA-N
XLogP10.15
TPSA151.95 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.26
LogP ≤ 510.15
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'}

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Related Compounds

(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
(2S)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-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 177275199
(2S)-2-[(2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanedioic acid
CID 71730299
2,5-bis[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
CID 74022634
(2S)-2,5-bis[(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
CID 123281646
(2R)-2,6-bis[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]hexanoic acid
CID 50898573
2,5-bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
CID 10485805
(2S)-2-[(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-methylsulfanylbutanoic acid
CID 139583556
2-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-methylpentanoic acid
CID 74007488
(2R)-3-[[(2R)-2-carboxy-2-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]ethyl]disulfanyl]-2-methylpropanoic acid
CID 88529182
(2S)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-sulfooxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
CID 177275152
(2S)-5-[(2R,3S)-5-(dimethylcarbamoyloxy)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
CID 177275088

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-carbothioyl]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-carbothioyl]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 177275114) is (2S)-5-[[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-3,4-dihydrochromene-7-carbothioyl]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-carbothioyl]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-carbothioyl]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(=S)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-carbothioyl]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 ZKUUKKCYOZNYKF-LJNCNBRSSA-N. The full InChI is InChI=1S/C51H70N2O8S2/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)60-50)47(62)52-24-14-21-40(49(58)59)53-29-39-36(48(53)63)26-42(55)38-28-44(57)51(9,61-46(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,52,62)(H,58,59)/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-carbothioyl]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-carbothioyl]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 903.26 g/mol, XLogP of 10.15, 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-carbothioyl]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 177275114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).