(2S)-N-[(3S,5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide

C38H52ClN7O5 — CID 66574605

IUPAC(2S)-N-[(3S,5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide
SMILESCC1CCC(N(C(=O)[C@@H]2CCCO2)[C@H]2C[C@@H](C(=O)N3CCN(C)CC3)N(C(=O)[C@@H]3CN(c4ccc(=O)n(C)n4)C[C@H]3c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C38H52ClN7O5/c1-25-6-12-28(13-7-25)46(38(50)33-5-4-20-51-33)29-21-32(37(49)43-18-16-41(2)17-19-43)45(22-29)36(48)31-24-44(34-14-15-35(47)42(3)40-34)23-30(31)26-8-10-27(39)11-9-26/h8-11,14-15,25,28-33H,4-7,12-13,16-24H2,1-3H3/t25?,28?,29-,30-,31+,32-,33-/m0/s1
InChIKeyURIJGOQOOIRYRE-BFECYOBISA-N
MW722.33 g/mol
LogP2.98
Rot. Bonds7

About (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide

(2S)-N-[(3S,5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide (PubChem CID 66574605) has the molecular formula C38H52ClN7O5 and a molecular weight of 722.33 g/mol. Its IUPAC name is (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S,5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide
PubChem CID66574605
Molecular FormulaC38H52ClN7O5
Molecular Weight722.33 g/mol
Exact Mass721.37
IUPAC Name(2S)-N-[(3S,5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide
SMILESCC1CCC(N(C(=O)[C@@H]2CCCO2)[C@H]2C[C@@H](C(=O)N3CCN(C)CC3)N(C(=O)[C@@H]3CN(c4ccc(=O)n(C)n4)C[C@H]3c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C38H52ClN7O5/c1-25-6-12-28(13-7-25)46(38(50)33-5-4-20-51-33)29-21-32(37(49)43-18-16-41(2)17-19-43)45(22-29)36(48)31-24-44(34-14-15-35(47)42(3)40-34)23-30(31)26-8-10-27(39)11-9-26/h8-11,14-15,25,28-33H,4-7,12-13,16-24H2,1-3H3/t25?,28?,29-,30-,31+,32-,33-/m0/s1
InChIKeyURIJGOQOOIRYRE-BFECYOBISA-N
XLogP2.98
TPSA111.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide with MolForge

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Related Compounds

N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide
CID 140550949
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
CID 140550951
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)oxolane-2-carboxamide
CID 140550952
(2S)-N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide
CID 46236024
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;hydrochloride
CID 169431841
N-[(5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)-2,2-dimethylpropanamide
CID 46219559
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
CID 46235867
6-[(3S,4S)-3-[(5S)-5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(5-chloro-2-pyridinyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 58295213
(2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-2-yl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide
CID 140543707
methyl 8-(4-chlorophenyl)-4-[4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate
CID 76744582
methyl (8S)-8-(4-chlorophenyl)-4-[(4S)-4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate
CID 143937758
(2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
CID 58432585

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide (CID 66574605) is (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide is CC1CCC(N(C(=O)[C@@H]2CCCO2)[C@H]2C[C@@H](C(=O)N3CCN(C)CC3)N(C(=O)[C@@H]3CN(c4ccc(=O)n(C)n4)C[C@H]3c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide?
The InChIKey is URIJGOQOOIRYRE-BFECYOBISA-N. The full InChI is InChI=1S/C38H52ClN7O5/c1-25-6-12-28(13-7-25)46(38(50)33-5-4-20-51-33)29-21-32(37(49)43-18-16-41(2)17-19-43)45(22-29)36(48)31-24-44(34-14-15-35(47)42(3)40-34)23-30(31)26-8-10-27(39)11-9-26/h8-11,14-15,25,28-33H,4-7,12-13,16-24H2,1-3H3/t25?,28?,29-,30-,31+,32-,33-/m0/s1.
What are the key properties of (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide?
(2S)-N-[(3S,5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide has a molecular weight of 722.33 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide is sourced from PubChem (CID 66574605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).