[[(1S,2S)-1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphanyl]oxymethyl cyclopropylmethyl carbonate

C34H52N3O12P — CID 163616198

IUPAC[[(1S,2S)-1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphanyl]oxymethyl cyclopropylmethyl carbonate
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1CCCN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)P(OCOC(=O)OCC1CC1)OCOC(=O)OCC1CC1
InChIInChI=1S/C34H52N3O12P/c1-5-24-17-34(24,50(47-20-45-31(41)43-18-22-12-13-22)48-21-46-32(42)44-19-23-14-15-23)36-28(38)26-11-8-16-37(26)29(39)27(33(2,3)4)35-30(40)49-25-9-6-7-10-25/h5,22-27H,1,6-21H2,2-4H3,(H,35,40)(H,36,38)/t24-,26?,27?,34+/m1/s1
InChIKeyHKFTYZSJCKALFM-VHUYSYCVSA-N
MW725.77 g/mol
LogP5.47
Rot. Bonds17

About [[(1S,2S)-1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphanyl]oxymethyl cyclopropylmethyl carbonate

[[(1S,2S)-1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphanyl]oxymethyl cyclopropylmethyl carbonate (PubChem CID 163616198) has the molecular formula C34H52N3O12P and a molecular weight of 725.77 g/mol. Its IUPAC name is [[(1S,2S)-1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphanyl]oxymethyl cyclopropylmethyl carbonate.

Molecular Properties

Compound Name[[(1S,2S)-1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphanyl]oxymethyl cyclopropylmethyl carbonate
PubChem CID163616198
Molecular FormulaC34H52N3O12P
Molecular Weight725.77 g/mol
Exact Mass725.33
IUPAC Name[[(1S,2S)-1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphanyl]oxymethyl cyclopropylmethyl carbonate
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1CCCN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)P(OCOC(=O)OCC1CC1)OCOC(=O)OCC1CC1
InChIInChI=1S/C34H52N3O12P/c1-5-24-17-34(24,50(47-20-45-31(41)43-18-22-12-13-22)48-21-46-32(42)44-19-23-14-15-23)36-28(38)26-11-8-16-37(26)29(39)27(33(2,3)4)35-30(40)49-25-9-6-7-10-25/h5,22-27H,1,6-21H2,2-4H3,(H,35,40)(H,36,38)/t24-,26?,27?,34+/m1/s1
InChIKeyHKFTYZSJCKALFM-VHUYSYCVSA-N
XLogP5.47
TPSA177.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.77
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(1S,2S)-1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphanyl]oxymethyl cyclopropylmethyl carbonate with MolForge

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Related Compounds

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
[(1S,2S)-1-[[(2S)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(1H-pyrazol-5-ylmethyl)phosphinic acid
CID 89210330
(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
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
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
cyclopentyl N-[(2S)-1-[(2S)-2-[[(3R)-2-hydroxy-4-prop-2-enyloxaborolan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 91470794
[(1S,2R)-1-[[1-[(2S)-2-(cyclopentanecarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
CID 134853856
[[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl cyclopropylmethyl carbonate
CID 89222970
(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
[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 146985093
benzyl-[(1S,2S)-1-[[(2S)-1-[(2S)-2-[cyclopentyloxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphinic acid
CID 89298473

Frequently Asked Questions

What is the IUPAC name of [[(1S,2S)-1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphanyl]oxymethyl cyclopropylmethyl carbonate?
The IUPAC name of [[(1S,2S)-1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphanyl]oxymethyl cyclopropylmethyl carbonate (CID 163616198) is [[(1S,2S)-1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphanyl]oxymethyl cyclopropylmethyl carbonate.
What is the SMILES notation for [[(1S,2S)-1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphanyl]oxymethyl cyclopropylmethyl carbonate?
The canonical SMILES for [[(1S,2S)-1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphanyl]oxymethyl cyclopropylmethyl carbonate is C=C[C@@H]1C[C@]1(NC(=O)C1CCCN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)P(OCOC(=O)OCC1CC1)OCOC(=O)OCC1CC1.
What is the InChIKey of [[(1S,2S)-1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphanyl]oxymethyl cyclopropylmethyl carbonate?
The InChIKey is HKFTYZSJCKALFM-VHUYSYCVSA-N. The full InChI is InChI=1S/C34H52N3O12P/c1-5-24-17-34(24,50(47-20-45-31(41)43-18-22-12-13-22)48-21-46-32(42)44-19-23-14-15-23)36-28(38)26-11-8-16-37(26)29(39)27(33(2,3)4)35-30(40)49-25-9-6-7-10-25/h5,22-27H,1,6-21H2,2-4H3,(H,35,40)(H,36,38)/t24-,26?,27?,34+/m1/s1.
What are the key properties of [[(1S,2S)-1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphanyl]oxymethyl cyclopropylmethyl carbonate?
[[(1S,2S)-1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphanyl]oxymethyl cyclopropylmethyl carbonate has a molecular weight of 725.77 g/mol, XLogP of 5.47, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S,2S)-1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphanyl]oxymethyl cyclopropylmethyl carbonate is sourced from PubChem (CID 163616198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).