5-[[(Z)-7-[(1R,2S,3R)-2-[(E)-hept-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C38H63N5O11 — CID 58232836

IUPAC5-[[(Z)-7-[(1R,2S,3R)-2-[(E)-hept-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESCCCCC/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C38H63N5O11/c1-2-3-4-5-8-12-29-30(33(45)25-32(29)44)13-9-6-7-10-15-34(46)39-16-11-14-31(38(53)54)43-23-21-41(27-36(49)50)19-17-40(26-35(47)48)18-20-42(22-24-43)28-37(51)52/h6,8-9,12,29-32,44H,2-5,7,10-11,13-28H2,1H3,(H,39,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/b9-6-,12-8+/t29-,30+,31?,32+/m0/s1
InChIKeyWGLTTYDKCRYGQH-JJOCDOJCSA-N
MW765.95 g/mol
LogP1.63
Rot. Bonds23

About 5-[[(Z)-7-[(1R,2S,3R)-2-[(E)-hept-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

5-[[(Z)-7-[(1R,2S,3R)-2-[(E)-hept-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 58232836) has the molecular formula C38H63N5O11 and a molecular weight of 765.95 g/mol. Its IUPAC name is 5-[[(Z)-7-[(1R,2S,3R)-2-[(E)-hept-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[[(Z)-7-[(1R,2S,3R)-2-[(E)-hept-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
PubChem CID58232836
Molecular FormulaC38H63N5O11
Molecular Weight765.95 g/mol
Exact Mass765.45
IUPAC Name5-[[(Z)-7-[(1R,2S,3R)-2-[(E)-hept-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESCCCCC/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C38H63N5O11/c1-2-3-4-5-8-12-29-30(33(45)25-32(29)44)13-9-6-7-10-15-34(46)39-16-11-14-31(38(53)54)43-23-21-41(27-36(49)50)19-17-40(26-35(47)48)18-20-42(22-24-43)28-37(51)52/h6,8-9,12,29-32,44H,2-5,7,10-11,13-28H2,1H3,(H,39,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/b9-6-,12-8+/t29-,30+,31?,32+/m0/s1
InChIKeyWGLTTYDKCRYGQH-JJOCDOJCSA-N
XLogP1.63
TPSA228.56 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.95
LogP ≤ 51.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[[(Z)-7-[(1R,2S,3R)-2-[(E)-hept-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid with MolForge

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Related Compounds

(Z)-N-(2-hydroxyethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enamide
CID 5283119
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(E,5R)-5-hydroxy-7-[(1S,2S,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 131840029
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 172878425
(E,5R)-5-hydroxy-7-[(2R,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 52921960
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71031886
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)hept-5-enamide
CID 162640753
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160

Frequently Asked Questions

What is the IUPAC name of 5-[[(Z)-7-[(1R,2S,3R)-2-[(E)-hept-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The IUPAC name of 5-[[(Z)-7-[(1R,2S,3R)-2-[(E)-hept-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 58232836) is 5-[[(Z)-7-[(1R,2S,3R)-2-[(E)-hept-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.
What is the SMILES notation for 5-[[(Z)-7-[(1R,2S,3R)-2-[(E)-hept-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The canonical SMILES for 5-[[(Z)-7-[(1R,2S,3R)-2-[(E)-hept-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is CCCCC/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 5-[[(Z)-7-[(1R,2S,3R)-2-[(E)-hept-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The InChIKey is WGLTTYDKCRYGQH-JJOCDOJCSA-N. The full InChI is InChI=1S/C38H63N5O11/c1-2-3-4-5-8-12-29-30(33(45)25-32(29)44)13-9-6-7-10-15-34(46)39-16-11-14-31(38(53)54)43-23-21-41(27-36(49)50)19-17-40(26-35(47)48)18-20-42(22-24-43)28-37(51)52/h6,8-9,12,29-32,44H,2-5,7,10-11,13-28H2,1H3,(H,39,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/b9-6-,12-8+/t29-,30+,31?,32+/m0/s1.
What are the key properties of 5-[[(Z)-7-[(1R,2S,3R)-2-[(E)-hept-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
5-[[(Z)-7-[(1R,2S,3R)-2-[(E)-hept-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 765.95 g/mol, XLogP of 1.63, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(Z)-7-[(1R,2S,3R)-2-[(E)-hept-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 58232836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).