tert-butyl N-[(2S)-9-[(1R,2S)-2-carbamoylcyclopropyl]-1-[(2S,4R)-2-carbamoyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pyrrolidin-1-yl]-1-oxononan-2-yl]carbamate

C33H50N6O6 — CID 70330782

IUPACtert-butyl N-[(2S)-9-[(1R,2S)-2-carbamoylcyclopropyl]-1-[(2S,4R)-2-carbamoyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pyrrolidin-1-yl]-1-oxononan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCCCC[C@@H]1C[C@@H]1C(N)=O)C(=O)N1C[C@H](NC(=O)N2CCc3ccccc3C2)C[C@H]1C(N)=O
InChIInChI=1S/C33H50N6O6/c1-33(2,3)45-32(44)37-26(14-8-6-4-5-7-12-22-17-25(22)28(34)40)30(42)39-20-24(18-27(39)29(35)41)36-31(43)38-16-15-21-11-9-10-13-23(21)19-38/h9-11,13,22,24-27H,4-8,12,14-20H2,1-3H3,(H2,34,40)(H2,35,41)(H,36,43)(H,37,44)/t22-,24-,25+,26+,27+/m1/s1
InChIKeyQNESJPXQHQPEAB-OSXMURCFSA-N
MW626.80 g/mol
LogP2.95
Rot. Bonds13

About tert-butyl N-[(2S)-9-[(1R,2S)-2-carbamoylcyclopropyl]-1-[(2S,4R)-2-carbamoyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pyrrolidin-1-yl]-1-oxononan-2-yl]carbamate

tert-butyl N-[(2S)-9-[(1R,2S)-2-carbamoylcyclopropyl]-1-[(2S,4R)-2-carbamoyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pyrrolidin-1-yl]-1-oxononan-2-yl]carbamate (PubChem CID 70330782) has the molecular formula C33H50N6O6 and a molecular weight of 626.80 g/mol. Its IUPAC name is tert-butyl N-[(2S)-9-[(1R,2S)-2-carbamoylcyclopropyl]-1-[(2S,4R)-2-carbamoyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pyrrolidin-1-yl]-1-oxononan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-9-[(1R,2S)-2-carbamoylcyclopropyl]-1-[(2S,4R)-2-carbamoyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pyrrolidin-1-yl]-1-oxononan-2-yl]carbamate
PubChem CID70330782
Molecular FormulaC33H50N6O6
Molecular Weight626.80 g/mol
Exact Mass626.38
IUPAC Nametert-butyl N-[(2S)-9-[(1R,2S)-2-carbamoylcyclopropyl]-1-[(2S,4R)-2-carbamoyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pyrrolidin-1-yl]-1-oxononan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCCCC[C@@H]1C[C@@H]1C(N)=O)C(=O)N1C[C@H](NC(=O)N2CCc3ccccc3C2)C[C@H]1C(N)=O
InChIInChI=1S/C33H50N6O6/c1-33(2,3)45-32(44)37-26(14-8-6-4-5-7-12-22-17-25(22)28(34)40)30(42)39-20-24(18-27(39)29(35)41)36-31(43)38-16-15-21-11-9-10-13-23(21)19-38/h9-11,13,22,24-27H,4-8,12,14-20H2,1-3H3,(H2,34,40)(H2,35,41)(H,36,43)(H,37,44)/t22-,24-,25+,26+,27+/m1/s1
InChIKeyQNESJPXQHQPEAB-OSXMURCFSA-N
XLogP2.95
TPSA177.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.80
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-9-[(1R,2S)-2-carbamoylcyclopropyl]-1-[(2S,4R)-2-carbamoyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pyrrolidin-1-yl]-1-oxononan-2-yl]carbamate with MolForge

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Related Compounds

[(3R,5S)-5-carbamoyl-1-[(2S)-9-[(1R,2S)-2-(methylcarbamoylcarbamoyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
CID 143402675
tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate
CID 143402677
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate
CID 91150453
1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 70938584
tert-butyl N-[1-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730863
tert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate
CID 163807707
tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-dioxobutan-2-yl]carbamate
CID 68688349
tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 54377950
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(2-trimethylsilylethoxycarbonylamino)non-8-enoyl]pyrrolidine-2-carboxylate
CID 77439054
ethyl (1S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate
CID 149076841
cis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid
CID 163881354
tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 70299639

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-9-[(1R,2S)-2-carbamoylcyclopropyl]-1-[(2S,4R)-2-carbamoyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pyrrolidin-1-yl]-1-oxononan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-9-[(1R,2S)-2-carbamoylcyclopropyl]-1-[(2S,4R)-2-carbamoyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pyrrolidin-1-yl]-1-oxononan-2-yl]carbamate (CID 70330782) is tert-butyl N-[(2S)-9-[(1R,2S)-2-carbamoylcyclopropyl]-1-[(2S,4R)-2-carbamoyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pyrrolidin-1-yl]-1-oxononan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-9-[(1R,2S)-2-carbamoylcyclopropyl]-1-[(2S,4R)-2-carbamoyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pyrrolidin-1-yl]-1-oxononan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-9-[(1R,2S)-2-carbamoylcyclopropyl]-1-[(2S,4R)-2-carbamoyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pyrrolidin-1-yl]-1-oxononan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCCCC[C@@H]1C[C@@H]1C(N)=O)C(=O)N1C[C@H](NC(=O)N2CCc3ccccc3C2)C[C@H]1C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-9-[(1R,2S)-2-carbamoylcyclopropyl]-1-[(2S,4R)-2-carbamoyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pyrrolidin-1-yl]-1-oxononan-2-yl]carbamate?
The InChIKey is QNESJPXQHQPEAB-OSXMURCFSA-N. The full InChI is InChI=1S/C33H50N6O6/c1-33(2,3)45-32(44)37-26(14-8-6-4-5-7-12-22-17-25(22)28(34)40)30(42)39-20-24(18-27(39)29(35)41)36-31(43)38-16-15-21-11-9-10-13-23(21)19-38/h9-11,13,22,24-27H,4-8,12,14-20H2,1-3H3,(H2,34,40)(H2,35,41)(H,36,43)(H,37,44)/t22-,24-,25+,26+,27+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-9-[(1R,2S)-2-carbamoylcyclopropyl]-1-[(2S,4R)-2-carbamoyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pyrrolidin-1-yl]-1-oxononan-2-yl]carbamate?
tert-butyl N-[(2S)-9-[(1R,2S)-2-carbamoylcyclopropyl]-1-[(2S,4R)-2-carbamoyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pyrrolidin-1-yl]-1-oxononan-2-yl]carbamate has a molecular weight of 626.80 g/mol, XLogP of 2.95, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-9-[(1R,2S)-2-carbamoylcyclopropyl]-1-[(2S,4R)-2-carbamoyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pyrrolidin-1-yl]-1-oxononan-2-yl]carbamate is sourced from PubChem (CID 70330782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).