(1R)-1-[[(2S)-1-[2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid

C30H45N3O7 — CID 70320824

IUPAC(1R)-1-[[(2S)-1-[2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
SMILESCCCCC/C=C\C1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)O[C@H](C(=O)C1CC1)C1CCCCC1)C(=O)O
InChIInChI=1S/C30H45N3O7/c1-2-3-4-5-9-13-22-18-30(22,28(37)38)32-27(36)23-14-10-17-33(23)24(34)19-31-29(39)40-26(25(35)20-15-16-20)21-11-7-6-8-12-21/h9,13,20-23,26H,2-8,10-12,14-19H2,1H3,(H,31,39)(H,32,36)(H,37,38)/b13-9-/t22?,23-,26-,30+/m0/s1
InChIKeyJEEFZUAUHGLWQT-ZAHFCMOHSA-N
MW559.70 g/mol
LogP3.73
Rot. Bonds14

About (1R)-1-[[(2S)-1-[2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid

(1R)-1-[[(2S)-1-[2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 70320824) has the molecular formula C30H45N3O7 and a molecular weight of 559.70 g/mol. Its IUPAC name is (1R)-1-[[(2S)-1-[2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-1-[[(2S)-1-[2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID70320824
Molecular FormulaC30H45N3O7
Molecular Weight559.70 g/mol
Exact Mass559.33
IUPAC Name(1R)-1-[[(2S)-1-[2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
SMILESCCCCC/C=C\C1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)O[C@H](C(=O)C1CC1)C1CCCCC1)C(=O)O
InChIInChI=1S/C30H45N3O7/c1-2-3-4-5-9-13-22-18-30(22,28(37)38)32-27(36)23-14-10-17-33(23)24(34)19-31-29(39)40-26(25(35)20-15-16-20)21-11-7-6-8-12-21/h9,13,20-23,26H,2-8,10-12,14-19H2,1H3,(H,31,39)(H,32,36)(H,37,38)/b13-9-/t22?,23-,26-,30+/m0/s1
InChIKeyJEEFZUAUHGLWQT-ZAHFCMOHSA-N
XLogP3.73
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.70
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R)-1-[[(2S)-1-[2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

(1R)-1-[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 70320945
(1R)-1-[[(2S)-1-[2-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
CID 70321606
(1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
CID 70319376
(1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 70316769
(1R)-2-[(Z)-hept-1-enyl]-1-[[(2S)-1-[2-[[1-[[methyl(pyridin-2-ylsulfonyl)amino]methyl]cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 70318751
(1R)-2-[(Z)-hept-1-enyl]-1-[[1-[2-[[1-(1-methylcyclohexyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 70320642
(1R)-2-[(Z)-hept-1-enyl]-1-[[(2S)-1-[2-[[1-(1-methylcyclohexyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 70316460
(1R)-1-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid
CID 70322046
trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 163843954
methyl N-[2-[2-[[[2-[(Z)-hept-1-enyl]-1-(methylcarbamoyl)cyclobutyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123542318
(2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-1-[2-[3-fluoro-5-(trifluoromethyl)anilino]acetyl]pyrrolidine-2-carboxamide
CID 70831634
(1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70317673

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[(2S)-1-[2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of (1R)-1-[[(2S)-1-[2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid (CID 70320824) is (1R)-1-[[(2S)-1-[2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R)-1-[[(2S)-1-[2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for (1R)-1-[[(2S)-1-[2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid is CCCCC/C=C\C1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)O[C@H](C(=O)C1CC1)C1CCCCC1)C(=O)O.
What is the InChIKey of (1R)-1-[[(2S)-1-[2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is JEEFZUAUHGLWQT-ZAHFCMOHSA-N. The full InChI is InChI=1S/C30H45N3O7/c1-2-3-4-5-9-13-22-18-30(22,28(37)38)32-27(36)23-14-10-17-33(23)24(34)19-31-29(39)40-26(25(35)20-15-16-20)21-11-7-6-8-12-21/h9,13,20-23,26H,2-8,10-12,14-19H2,1H3,(H,31,39)(H,32,36)(H,37,38)/b13-9-/t22?,23-,26-,30+/m0/s1.
What are the key properties of (1R)-1-[[(2S)-1-[2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?
(1R)-1-[[(2S)-1-[2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 559.70 g/mol, XLogP of 3.73, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[[(2S)-1-[2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70320824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).