trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C25H39N3O6 — CID 70338905

IUPACtrans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC1CC[C@H](C)C1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C25H39N3O6/c1-7-16-14-25(16,22(31)33-6)27-20(29)18-9-8-12-28(18)21(30)19(24(3,4)5)26-23(32)34-17-11-10-15(2)13-17/h7,15-19H,1,8-14H2,2-6H3,(H,26,32)(H,27,29)/t15-,16+,17?,18-,19+,25+/m0/s1
InChIKeyAWLZVNXKPVRYRC-SYDHQEKYSA-N
MW477.60 g/mol
LogP2.54
Rot. Bonds7

About trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 70338905) has the molecular formula C25H39N3O6 and a molecular weight of 477.60 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
PubChem CID70338905
Molecular FormulaC25H39N3O6
Molecular Weight477.60 g/mol
Exact Mass477.28
IUPAC Nametrans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC1CC[C@H](C)C1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C25H39N3O6/c1-7-16-14-25(16,22(31)33-6)27-20(29)18-9-8-12-28(18)21(30)19(24(3,4)5)26-23(32)34-17-11-10-15(2)13-17/h7,15-19H,1,8-14H2,2-6H3,(H,26,32)(H,27,29)/t15-,16+,17?,18-,19+,25+/m0/s1
InChIKeyAWLZVNXKPVRYRC-SYDHQEKYSA-N
XLogP2.54
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 163470411
(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70285068
trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70281996
(1R)-1-[[1-[3,3-dimethyl-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70282084
[[(1S,2S)-1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphanyl]oxymethyl cyclopropylmethyl carbonate
CID 163616198
[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68799027
4-[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7,8-dimethylquinoline-2-carboxylic acid
CID 58078427
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70229204
(1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 59271655
[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;trans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 161054826
[(1S,2S)-1-[[(2S)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(1H-pyrazol-5-ylmethyl)phosphinic acid
CID 89210330
tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1,3-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde
CID 142833487

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 70338905) is trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC1CC[C@H](C)C1)C(C)(C)C)C(=O)OC.
What is the InChIKey of trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
The InChIKey is AWLZVNXKPVRYRC-SYDHQEKYSA-N. The full InChI is InChI=1S/C25H39N3O6/c1-7-16-14-25(16,22(31)33-6)27-20(29)18-9-8-12-28(18)21(30)19(24(3,4)5)26-23(32)34-17-11-10-15(2)13-17/h7,15-19H,1,8-14H2,2-6H3,(H,26,32)(H,27,29)/t15-,16+,17?,18-,19+,25+/m0/s1.
What are the key properties of trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 477.60 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 70338905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).