7-[(1R,2S)-3-[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid

C30H51N3O10S — CID 53481599

IUPAC7-[(1R,2S)-3-[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)CC(O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C30H51N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-25,34-35H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b13-12+/t19-,20+,21-,22+,23+,24?,25?/m0/s1
InChIKeyNQVXHXBSCJHHMO-LJAYPFBRSA-N
MW645.82 g/mol
LogP1.89
Rot. Bonds24

About 7-[(1R,2S)-3-[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid

7-[(1R,2S)-3-[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid (PubChem CID 53481599) has the molecular formula C30H51N3O10S and a molecular weight of 645.82 g/mol. Its IUPAC name is 7-[(1R,2S)-3-[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S)-3-[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
PubChem CID53481599
Molecular FormulaC30H51N3O10S
Molecular Weight645.82 g/mol
Exact Mass645.33
IUPAC Name7-[(1R,2S)-3-[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)CC(O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C30H51N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-25,34-35H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b13-12+/t19-,20+,21-,22+,23+,24?,25?/m0/s1
InChIKeyNQVXHXBSCJHHMO-LJAYPFBRSA-N
XLogP1.89
TPSA236.58 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.82
LogP ≤ 51.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[(1R,2S)-3-[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid with MolForge

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Related Compounds

(Z)-7-[(1R,2S)-3-[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 53481602
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 88845059
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11164145
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 122176725
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexadecanoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 88937937
2-amino-5-[[1-(carboxymethylamino)-3-[(9E,12E)-octadeca-9,12-dienoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 25258988
(Z)-7-[(1R,2E,5S)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid
CID 124527074
(6Z,9R,11Z,14Z)-9-[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-oxoicosa-6,11,14-trienoic acid
CID 129374471
(5S,6R,7E,9E,11Z,14Z)-6-[(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 44563898

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-3-[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S)-3-[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid (CID 53481599) is 7-[(1R,2S)-3-[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S)-3-[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S)-3-[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid is CCCCC[C@H](O)/C=C/[C@@H]1C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)CC(O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2S)-3-[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid?
The InChIKey is NQVXHXBSCJHHMO-LJAYPFBRSA-N. The full InChI is InChI=1S/C30H51N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-25,34-35H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b13-12+/t19-,20+,21-,22+,23+,24?,25?/m0/s1.
What are the key properties of 7-[(1R,2S)-3-[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid?
7-[(1R,2S)-3-[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid has a molecular weight of 645.82 g/mol, XLogP of 1.89, 24 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-3-[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 53481599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).