(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

C32H48N6O7S — CID 70318751

IUPAC(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
SMILESCCCCC/C=C\C1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NC1(CN(C)S(=O)(=O)c2ccccn2)CCCCC1)C(=O)O
InChIInChI=1S/C32H48N6O7S/c1-3-4-5-6-8-14-24-21-32(24,29(41)42)35-28(40)25-15-13-20-38(25)27(39)22-34-30(43)36-31(17-10-7-11-18-31)23-37(2)46(44,45)26-16-9-12-19-33-26/h8-9,12,14,16,19,24-25H,3-7,10-11,13,15,17-18,20-23H2,1-2H3,(H,35,40)(H,41,42)(H2,34,36,43)/b14-8-/t24?,25-,32+/m0/s1
InChIKeyAEQIRHVULJUUFJ-OWYWZPNNSA-N
MW660.84 g/mol
LogP2.79
Rot. Bonds15

About (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

(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 (PubChem CID 70318751) has the molecular formula C32H48N6O7S and a molecular weight of 660.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70318751
Molecular FormulaC32H48N6O7S
Molecular Weight660.84 g/mol
Exact Mass660.33
IUPAC Name(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
SMILESCCCCC/C=C\C1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NC1(CN(C)S(=O)(=O)c2ccccn2)CCCCC1)C(=O)O
InChIInChI=1S/C32H48N6O7S/c1-3-4-5-6-8-14-24-21-32(24,29(41)42)35-28(40)25-15-13-20-38(25)27(39)22-34-30(43)36-31(17-10-7-11-18-31)23-37(2)46(44,45)26-16-9-12-19-33-26/h8-9,12,14,16,19,24-25H,3-7,10-11,13,15,17-18,20-23H2,1-2H3,(H,35,40)(H,41,42)(H2,34,36,43)/b14-8-/t24?,25-,32+/m0/s1
InChIKeyAEQIRHVULJUUFJ-OWYWZPNNSA-N
XLogP2.79
TPSA178.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.84
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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)-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)-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-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 70320824
(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-(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)-1-[[(2S)-1-[2-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid
CID 70334332
(1R)-1-[[(2S)-1-[2-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid
CID 70316097
(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
1-[2-[(1-ethylcyclohexyl)carbamoylamino]acetyl]-N-(2-oxopropyl)pyrrolidine-2-carboxamide
CID 143025390
(2S)-1-formyl-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide
CID 89084423

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC/C=C\C1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NC1(CN(C)S(=O)(=O)c2ccccn2)CCCCC1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is AEQIRHVULJUUFJ-OWYWZPNNSA-N. The full InChI is InChI=1S/C32H48N6O7S/c1-3-4-5-6-8-14-24-21-32(24,29(41)42)35-28(40)25-15-13-20-38(25)27(39)22-34-30(43)36-31(17-10-7-11-18-31)23-37(2)46(44,45)26-16-9-12-19-33-26/h8-9,12,14,16,19,24-25H,3-7,10-11,13,15,17-18,20-23H2,1-2H3,(H,35,40)(H,41,42)(H2,34,36,43)/b14-8-/t24?,25-,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 660.84 g/mol, XLogP of 2.79, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70318751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).