cyclopentyl N-[(2S)-1-[(3S,5S)-5-carbamoyl-3-isoquinolin-1-yloxycycloheptyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C29H39N3O5 — CID 143786518

IUPACcyclopentyl N-[(2S)-1-[(3S,5S)-5-carbamoyl-3-isoquinolin-1-yloxycycloheptyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)C1CC[C@H](C(N)=O)C[C@@H](Oc2nccc3ccccc23)C1
InChIInChI=1S/C29H39N3O5/c1-29(2,3)25(32-28(35)37-21-9-5-6-10-21)24(33)19-12-13-20(26(30)34)17-22(16-19)36-27-23-11-7-4-8-18(23)14-15-31-27/h4,7-8,11,14-15,19-22,25H,5-6,9-10,12-13,16-17H2,1-3H3,(H2,30,34)(H,32,35)/t19?,20-,22-,25+/m0/s1
InChIKeyMTKZMVJNDUJJCS-DHUROWCPSA-N
MW509.65 g/mol
LogP4.93
Rot. Bonds7

About cyclopentyl N-[(2S)-1-[(3S,5S)-5-carbamoyl-3-isoquinolin-1-yloxycycloheptyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(3S,5S)-5-carbamoyl-3-isoquinolin-1-yloxycycloheptyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 143786518) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(3S,5S)-5-carbamoyl-3-isoquinolin-1-yloxycycloheptyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[(2S)-1-[(3S,5S)-5-carbamoyl-3-isoquinolin-1-yloxycycloheptyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID143786518
Molecular FormulaC29H39N3O5
Molecular Weight509.65 g/mol
Exact Mass509.29
IUPAC Namecyclopentyl N-[(2S)-1-[(3S,5S)-5-carbamoyl-3-isoquinolin-1-yloxycycloheptyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)C1CC[C@H](C(N)=O)C[C@@H](Oc2nccc3ccccc23)C1
InChIInChI=1S/C29H39N3O5/c1-29(2,3)25(32-28(35)37-21-9-5-6-10-21)24(33)19-12-13-20(26(30)34)17-22(16-19)36-27-23-11-7-4-8-18(23)14-15-31-27/h4,7-8,11,14-15,19-22,25H,5-6,9-10,12-13,16-17H2,1-3H3,(H2,30,34)(H,32,35)/t19?,20-,22-,25+/m0/s1
InChIKeyMTKZMVJNDUJJCS-DHUROWCPSA-N
XLogP4.93
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(2S)-1-[(3S,5S)-5-carbamoyl-3-isoquinolin-1-yloxycycloheptyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of cyclopentyl N-[(2S)-1-[(3S,5S)-5-carbamoyl-3-isoquinolin-1-yloxycycloheptyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 143786518) is cyclopentyl N-[(2S)-1-[(3S,5S)-5-carbamoyl-3-isoquinolin-1-yloxycycloheptyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[(2S)-1-[(3S,5S)-5-carbamoyl-3-isoquinolin-1-yloxycycloheptyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for cyclopentyl N-[(2S)-1-[(3S,5S)-5-carbamoyl-3-isoquinolin-1-yloxycycloheptyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)C1CC[C@H](C(N)=O)C[C@@H](Oc2nccc3ccccc23)C1.
What is the InChIKey of cyclopentyl N-[(2S)-1-[(3S,5S)-5-carbamoyl-3-isoquinolin-1-yloxycycloheptyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MTKZMVJNDUJJCS-DHUROWCPSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-29(2,3)25(32-28(35)37-21-9-5-6-10-21)24(33)19-12-13-20(26(30)34)17-22(16-19)36-27-23-11-7-4-8-18(23)14-15-31-27/h4,7-8,11,14-15,19-22,25H,5-6,9-10,12-13,16-17H2,1-3H3,(H2,30,34)(H,32,35)/t19?,20-,22-,25+/m0/s1.
What are the key properties of cyclopentyl N-[(2S)-1-[(3S,5S)-5-carbamoyl-3-isoquinolin-1-yloxycycloheptyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
cyclopentyl N-[(2S)-1-[(3S,5S)-5-carbamoyl-3-isoquinolin-1-yloxycycloheptyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 509.65 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[(2S)-1-[(3S,5S)-5-carbamoyl-3-isoquinolin-1-yloxycycloheptyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143786518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).