propan-2-yl 5-[[[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]methyl]pyrrolidine-2-carboxylate

C31H49N3O5 — CID 176601788

IUPACpropan-2-yl 5-[[[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]methyl]pyrrolidine-2-carboxylate
SMILESC/C(=N\OC(=O)NCC1CCC(C(=O)OC(C)C)N1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H49N3O5/c1-18(2)38-28(36)27-11-7-21(33-27)17-32-29(37)39-34-19(3)24-9-10-25-23-8-6-20-16-22(35)12-14-30(20,4)26(23)13-15-31(24,25)5/h18,20-21,23-27,33H,6-17H2,1-5H3,(H,32,37)/b34-19+/t20-,21?,23+,24-,25+,26+,27?,30+,31-/m1/s1
InChIKeyKADARIHQBZWYDG-NQBAJBSRSA-N
MW543.75 g/mol
LogP5.39
Rot. Bonds6

About propan-2-yl 5-[[[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]methyl]pyrrolidine-2-carboxylate

propan-2-yl 5-[[[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]methyl]pyrrolidine-2-carboxylate (PubChem CID 176601788) has the molecular formula C31H49N3O5 and a molecular weight of 543.75 g/mol. Its IUPAC name is propan-2-yl 5-[[[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]methyl]pyrrolidine-2-carboxylate
PubChem CID176601788
Molecular FormulaC31H49N3O5
Molecular Weight543.75 g/mol
Exact Mass543.37
IUPAC Namepropan-2-yl 5-[[[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]methyl]pyrrolidine-2-carboxylate
SMILESC/C(=N\OC(=O)NCC1CCC(C(=O)OC(C)C)N1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H49N3O5/c1-18(2)38-28(36)27-11-7-21(33-27)17-32-29(37)39-34-19(3)24-9-10-25-23-8-6-20-16-22(35)12-14-30(20,4)26(23)13-15-31(24,25)5/h18,20-21,23-27,33H,6-17H2,1-5H3,(H,32,37)/b34-19+/t20-,21?,23+,24-,25+,26+,27?,30+,31-/m1/s1
InChIKeyKADARIHQBZWYDG-NQBAJBSRSA-N
XLogP5.39
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 5-[[[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]methyl]pyrrolidine-2-carboxylate
CID 176601537
[(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(methylamino)ethyl]carbamate
CID 176601443
[(E)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[[5-(dimethylcarbamoyl)pyrrolidin-2-yl]methyl]carbamate
CID 176601868
(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162463098
[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(propan-2-ylamino)ethyl]carbamate
CID 176601141
methyl (8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295169
methyl (5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295170
[(E)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(piperidin-2-ylmethyl)carbamate
CID 176601197
[(E)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[(4-methylpyrrolidin-2-yl)methyl]carbamate
CID 176601186
[(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(pyrrolidin-2-ylmethyl)carbamate
CID 176601113
(5R,8S,9R,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124897035
(5R,8R,9R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 71051776

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of propan-2-yl 5-[[[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]methyl]pyrrolidine-2-carboxylate (CID 176601788) is propan-2-yl 5-[[[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[[[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]methyl]pyrrolidine-2-carboxylate is C/C(=N\OC(=O)NCC1CCC(C(=O)OC(C)C)N1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of propan-2-yl 5-[[[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]methyl]pyrrolidine-2-carboxylate?
The InChIKey is KADARIHQBZWYDG-NQBAJBSRSA-N. The full InChI is InChI=1S/C31H49N3O5/c1-18(2)38-28(36)27-11-7-21(33-27)17-32-29(37)39-34-19(3)24-9-10-25-23-8-6-20-16-22(35)12-14-30(20,4)26(23)13-15-31(24,25)5/h18,20-21,23-27,33H,6-17H2,1-5H3,(H,32,37)/b34-19+/t20-,21?,23+,24-,25+,26+,27?,30+,31-/m1/s1.
What are the key properties of propan-2-yl 5-[[[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]methyl]pyrrolidine-2-carboxylate?
propan-2-yl 5-[[[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]methyl]pyrrolidine-2-carboxylate has a molecular weight of 543.75 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 176601788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).