N-[(1S)-1-(1,3-dioxolan-2-yl)-2-[(1S)-2-oxocyclopentyl]ethyl]-4-methyl-2-[[(2S)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]pentanamide

C30H40N2O5 — CID 161138500

IUPACN-[(1S)-1-(1,3-dioxolan-2-yl)-2-[(1S)-2-oxocyclopentyl]ethyl]-4-methyl-2-[[(2S)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]pentanamide
SMILESCC(C)CC(NC(=O)[C@@H](C)Cc1cccc2ccccc12)C(=O)N[C@@H](C[C@@H]1CCCC1=O)C1OCCO1
InChIInChI=1S/C30H40N2O5/c1-19(2)16-25(29(35)32-26(30-36-14-15-37-30)18-23-11-7-13-27(23)33)31-28(34)20(3)17-22-10-6-9-21-8-4-5-12-24(21)22/h4-6,8-10,12,19-20,23,25-26,30H,7,11,13-18H2,1-3H3,(H,31,34)(H,32,35)/t20-,23-,25?,26-/m0/s1
InChIKeyCQAJDAYTBZSMJC-DYJFWJEQSA-N
MW508.66 g/mol
LogP4.17
Rot. Bonds11

About N-[(1S)-1-(1,3-dioxolan-2-yl)-2-[(1S)-2-oxocyclopentyl]ethyl]-4-methyl-2-[[(2S)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]pentanamide

N-[(1S)-1-(1,3-dioxolan-2-yl)-2-[(1S)-2-oxocyclopentyl]ethyl]-4-methyl-2-[[(2S)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]pentanamide (PubChem CID 161138500) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-dioxolan-2-yl)-2-[(1S)-2-oxocyclopentyl]ethyl]-4-methyl-2-[[(2S)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]pentanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-dioxolan-2-yl)-2-[(1S)-2-oxocyclopentyl]ethyl]-4-methyl-2-[[(2S)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]pentanamide
PubChem CID161138500
Molecular FormulaC30H40N2O5
Molecular Weight508.66 g/mol
Exact Mass508.29
IUPAC NameN-[(1S)-1-(1,3-dioxolan-2-yl)-2-[(1S)-2-oxocyclopentyl]ethyl]-4-methyl-2-[[(2S)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]pentanamide
SMILESCC(C)CC(NC(=O)[C@@H](C)Cc1cccc2ccccc12)C(=O)N[C@@H](C[C@@H]1CCCC1=O)C1OCCO1
InChIInChI=1S/C30H40N2O5/c1-19(2)16-25(29(35)32-26(30-36-14-15-37-30)18-23-11-7-13-27(23)33)31-28(34)20(3)17-22-10-6-9-21-8-4-5-12-24(21)22/h4-6,8-10,12,19-20,23,25-26,30H,7,11,13-18H2,1-3H3,(H,31,34)(H,32,35)/t20-,23-,25?,26-/m0/s1
InChIKeyCQAJDAYTBZSMJC-DYJFWJEQSA-N
XLogP4.17
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-(1,3-dioxolan-2-yl)-2-[(1S)-2-oxocyclopentyl]ethyl]-4-methyl-2-[[(2S)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]pentanamide with MolForge

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Related Compounds

(2R,5S)-N-[(2R)-5-hydroxy-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanamide
CID 158847459
methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(3-methylthiophene-2-carbonyl)amino]-6-naphthalen-1-yl-4-oxohexanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate
CID 157067238
CID 158863674
CID 158863674
(2R)-N-[1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(cyclobutylmethyl)-N'-hydroxybutanediamide
CID 11191451
5-methyl-N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]-1,2-oxazole-3-carboxamide
CID 157415165
sodium;benzyl N-[(2S,5R)-5-[[(Z,2S)-4-cyano-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate;benzyl N-[(2S,5R)-1-(4-fluorophenyl)-7-methyl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate;benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate;benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate;(2R,5S)-N-[(1S)-1-(1,3-dioxolan-2-yl)-2-[(1S)-2-oxocyclopentyl]ethyl]-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanamide;(2S)-1-hydroxy-2-[[(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propane-1-sulfonate
CID 167698665
N-[(3S)-2-hydroxyoxolan-3-yl]-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]pentanamide
CID 67699186
4-[(2R)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-1,2-oxazole-3-carboxamide
CID 155762624
benzyl N-[(2S,5R)-5-[[(2S)-4-fluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate
CID 160708176
(E)-4-[[4-methyl-2-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoic acid
CID 155369764
benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate
CID 157346892
ethyl 4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(cyclobutylmethyl)-4-oxobutanoate
CID 90707065

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-dioxolan-2-yl)-2-[(1S)-2-oxocyclopentyl]ethyl]-4-methyl-2-[[(2S)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]pentanamide?
The IUPAC name of N-[(1S)-1-(1,3-dioxolan-2-yl)-2-[(1S)-2-oxocyclopentyl]ethyl]-4-methyl-2-[[(2S)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]pentanamide (CID 161138500) is N-[(1S)-1-(1,3-dioxolan-2-yl)-2-[(1S)-2-oxocyclopentyl]ethyl]-4-methyl-2-[[(2S)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]pentanamide.
What is the SMILES notation for N-[(1S)-1-(1,3-dioxolan-2-yl)-2-[(1S)-2-oxocyclopentyl]ethyl]-4-methyl-2-[[(2S)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]pentanamide?
The canonical SMILES for N-[(1S)-1-(1,3-dioxolan-2-yl)-2-[(1S)-2-oxocyclopentyl]ethyl]-4-methyl-2-[[(2S)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]pentanamide is CC(C)CC(NC(=O)[C@@H](C)Cc1cccc2ccccc12)C(=O)N[C@@H](C[C@@H]1CCCC1=O)C1OCCO1.
What is the InChIKey of N-[(1S)-1-(1,3-dioxolan-2-yl)-2-[(1S)-2-oxocyclopentyl]ethyl]-4-methyl-2-[[(2S)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]pentanamide?
The InChIKey is CQAJDAYTBZSMJC-DYJFWJEQSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-19(2)16-25(29(35)32-26(30-36-14-15-37-30)18-23-11-7-13-27(23)33)31-28(34)20(3)17-22-10-6-9-21-8-4-5-12-24(21)22/h4-6,8-10,12,19-20,23,25-26,30H,7,11,13-18H2,1-3H3,(H,31,34)(H,32,35)/t20-,23-,25?,26-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-dioxolan-2-yl)-2-[(1S)-2-oxocyclopentyl]ethyl]-4-methyl-2-[[(2S)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]pentanamide?
N-[(1S)-1-(1,3-dioxolan-2-yl)-2-[(1S)-2-oxocyclopentyl]ethyl]-4-methyl-2-[[(2S)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]pentanamide has a molecular weight of 508.66 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-dioxolan-2-yl)-2-[(1S)-2-oxocyclopentyl]ethyl]-4-methyl-2-[[(2S)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]pentanamide is sourced from PubChem (CID 161138500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).