1-[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C34H43N3O7 — CID 22082805

IUPAC1-[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=CC1CC1(NC(=O)C1CC(Oc2ccc3ccccc3c2)CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)O
InChIInChI=1S/C34H43N3O7/c1-5-24-19-34(24,31(40)41)36-29(38)27-18-26(43-25-16-15-21-11-9-10-14-23(21)17-25)20-37(27)30(39)28(22-12-7-6-8-13-22)35-32(42)44-33(2,3)4/h5,9-11,14-17,22,24,26-28H,1,6-8,12-13,18-20H2,2-4H3,(H,35,42)(H,36,38)(H,40,41)
InChIKeyOETNBTVGWURZOW-UHFFFAOYSA-N
MW605.73 g/mol
LogP4.81
Rot. Bonds9

About 1-[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

1-[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 22082805) has the molecular formula C34H43N3O7 and a molecular weight of 605.73 g/mol. Its IUPAC name is 1-[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
PubChem CID22082805
Molecular FormulaC34H43N3O7
Molecular Weight605.73 g/mol
Exact Mass605.31
IUPAC Name1-[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=CC1CC1(NC(=O)C1CC(Oc2ccc3ccccc3c2)CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)O
InChIInChI=1S/C34H43N3O7/c1-5-24-19-34(24,31(40)41)36-29(38)27-18-26(43-25-16-15-21-11-9-10-14-23(21)17-25)20-37(27)30(39)28(22-12-7-6-8-13-22)35-32(42)44-33(2,3)4/h5,9-11,14-17,22,24,26-28H,1,6-8,12-13,18-20H2,2-4H3,(H,35,42)(H,36,38)(H,40,41)
InChIKeyOETNBTVGWURZOW-UHFFFAOYSA-N
XLogP4.81
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.73
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-isoquinolin-5-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 20979166
cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 59974154
tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 58593791
(2R)-1-[[(2S,4R)-1-[(2S)-2-acetamido-2-cyclohexylacetyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 500652
cis-ethyl (1R,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(6-nitro-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 59550310
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-phenyl-7-propan-2-yloxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 500692
1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-quinolin-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 68618495
(2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 24985812
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 5271294
(1R)-2-ethenyl-1-[[(2S,4S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 58766477
trans-(1R,2S)-1-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-quinolin-4-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 508170
cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 24969387

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 22082805) is 1-[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1CC1(NC(=O)C1CC(Oc2ccc3ccccc3c2)CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)O.
What is the InChIKey of 1-[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The InChIKey is OETNBTVGWURZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O7/c1-5-24-19-34(24,31(40)41)36-29(38)27-18-26(43-25-16-15-21-11-9-10-14-23(21)17-25)20-37(27)30(39)28(22-12-7-6-8-13-22)35-32(42)44-33(2,3)4/h5,9-11,14-17,22,24,26-28H,1,6-8,12-13,18-20H2,2-4H3,(H,35,42)(H,36,38)(H,40,41).
What are the key properties of 1-[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
1-[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 605.73 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 22082805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).