N-[2-[[1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-propan-2-ylpentanamide

C29H54FN3O5 — CID 145135127

IUPACN-[2-[[1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-propan-2-ylpentanamide
SMILESCCCC(C(=O)NCC(=O)N(C)C(C(C)CC)C(CC(=O)N1CC(F)CC1C(OC)C(C)C)OC)C(C)C
InChIInChI=1S/C29H54FN3O5/c1-11-13-22(18(3)4)29(36)31-16-26(35)32(8)27(20(7)12-2)24(37-9)15-25(34)33-17-21(30)14-23(33)28(38-10)19(5)6/h18-24,27-28H,11-17H2,1-10H3,(H,31,36)
InChIKeyREBMSQJPDNBZGU-UHFFFAOYSA-N
MW543.77 g/mol
LogP4.06
Rot. Bonds16

About N-[2-[[1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-propan-2-ylpentanamide

N-[2-[[1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-propan-2-ylpentanamide (PubChem CID 145135127) has the molecular formula C29H54FN3O5 and a molecular weight of 543.77 g/mol. Its IUPAC name is N-[2-[[1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-propan-2-ylpentanamide.

Molecular Properties

Compound NameN-[2-[[1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-propan-2-ylpentanamide
PubChem CID145135127
Molecular FormulaC29H54FN3O5
Molecular Weight543.77 g/mol
Exact Mass543.40
IUPAC NameN-[2-[[1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-propan-2-ylpentanamide
SMILESCCCC(C(=O)NCC(=O)N(C)C(C(C)CC)C(CC(=O)N1CC(F)CC1C(OC)C(C)C)OC)C(C)C
InChIInChI=1S/C29H54FN3O5/c1-11-13-22(18(3)4)29(36)31-16-26(35)32(8)27(20(7)12-2)24(37-9)15-25(34)33-17-21(30)14-23(33)28(38-10)19(5)6/h18-24,27-28H,11-17H2,1-10H3,(H,31,36)
InChIKeyREBMSQJPDNBZGU-UHFFFAOYSA-N
XLogP4.06
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.77
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[[1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-propan-2-ylpentanamide with MolForge

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Related Compounds

(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 10579445
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-N-hydroxy-4-methylpentanamide
CID 72201583
3-fluoro-N-[2-[(3-methoxy-5-methyl-1-oxoheptan-4-yl)-methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 123560465
(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-30-ethyl-27-(1-fluoroethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 160198612
Fluoro 3-methoxy-3-[1-[3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate
CID 169183615
4-(Dimethylamino)-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methylheptan-1-one
CID 145134951
N-[1-(4-fluoro-2-methylpyrrolidin-1-yl)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-formamido-N-methylacetamide
CID 145135099
3-[4-fluoro-1-(3-methoxy-4,5-dimethylheptanoyl)pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide
CID 145135171
(3R,6R,9S,12S,15R,18R,21R,24S,27S,30R,33R)-30-ethyl-27-(1-fluoroethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 161452401
N-(2-fluoroethyl)-3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanamide
CID 172288767
N-(2-fluoroethyl)-3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide
CID 172288781
N-[2-[[1-[2-[3-(2-fluoroethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(sulfanylamino)butanamide
CID 172288792

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-propan-2-ylpentanamide?
The IUPAC name of N-[2-[[1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-propan-2-ylpentanamide (CID 145135127) is N-[2-[[1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-propan-2-ylpentanamide.
What is the SMILES notation for N-[2-[[1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-propan-2-ylpentanamide?
The canonical SMILES for N-[2-[[1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-propan-2-ylpentanamide is CCCC(C(=O)NCC(=O)N(C)C(C(C)CC)C(CC(=O)N1CC(F)CC1C(OC)C(C)C)OC)C(C)C.
What is the InChIKey of N-[2-[[1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-propan-2-ylpentanamide?
The InChIKey is REBMSQJPDNBZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54FN3O5/c1-11-13-22(18(3)4)29(36)31-16-26(35)32(8)27(20(7)12-2)24(37-9)15-25(34)33-17-21(30)14-23(33)28(38-10)19(5)6/h18-24,27-28H,11-17H2,1-10H3,(H,31,36).
What are the key properties of N-[2-[[1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-propan-2-ylpentanamide?
N-[2-[[1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-propan-2-ylpentanamide has a molecular weight of 543.77 g/mol, XLogP of 4.06, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-propan-2-ylpentanamide is sourced from PubChem (CID 145135127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).