tert-butyl N-[(2S)-3-methyl-1-oxo-1-[1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-dihydroisoindol-2-yl]butan-2-yl]carbamate

C29H37N3O4 — CID 59415601

IUPACtert-butyl N-[(2S)-3-methyl-1-oxo-1-[1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-dihydroisoindol-2-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1Cc2ccccc2C1C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C29H37N3O4/c1-18(2)24(31-28(35)36-29(3,4)5)27(34)32-17-20-12-7-9-15-22(20)25(32)26(33)30-23-16-10-13-19-11-6-8-14-21(19)23/h6-9,11-12,14-15,18,23-25H,10,13,16-17H2,1-5H3,(H,30,33)(H,31,35)/t23-,24+,25?/m1/s1
InChIKeyCXLLJTAMPHOOSQ-CSIQULDISA-N
MW491.63 g/mol
LogP4.81
Rot. Bonds5

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-dihydroisoindol-2-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-dihydroisoindol-2-yl]butan-2-yl]carbamate (PubChem CID 59415601) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-dihydroisoindol-2-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-dihydroisoindol-2-yl]butan-2-yl]carbamate
PubChem CID59415601
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-dihydroisoindol-2-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1Cc2ccccc2C1C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C29H37N3O4/c1-18(2)24(31-28(35)36-29(3,4)5)27(34)32-17-20-12-7-9-15-22(20)25(32)26(33)30-23-16-10-13-19-11-6-8-14-21(19)23/h6-9,11-12,14-15,18,23-25H,10,13,16-17H2,1-5H3,(H,30,33)(H,31,35)/t23-,24+,25?/m1/s1
InChIKeyCXLLJTAMPHOOSQ-CSIQULDISA-N
XLogP4.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-3-methyl-1-oxo-1-[1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-dihydroisoindol-2-yl]butan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl 3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118293692
tert-butyl N-[[3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]carbamate
CID 59415533
benzyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate
CID 59415581
tert-butyl (2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 8927006
tert-butyl N-methyl-N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 59415495
tert-butyl N-[1-oxo-1-[[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]propan-2-yl]carbamate
CID 123309408
tert-butyl N-[(1S)-2-[(3aR,6S,6aR)-4-(cyclopropanecarbonyl)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 67476417
(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
CID 173139030
(4S)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-4-carboxamide
CID 11502879
tert-butyl N-[1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)butan-2-yl]carbamate
CID 107250366
tert-butyl N-[(2S)-1-[[1-[(4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 126725333
methyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(benzenesulfonyl)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 140527325

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-dihydroisoindol-2-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-dihydroisoindol-2-yl]butan-2-yl]carbamate (CID 59415601) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-dihydroisoindol-2-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-dihydroisoindol-2-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-dihydroisoindol-2-yl]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1Cc2ccccc2C1C(=O)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-dihydroisoindol-2-yl]butan-2-yl]carbamate?
The InChIKey is CXLLJTAMPHOOSQ-CSIQULDISA-N. The full InChI is InChI=1S/C29H37N3O4/c1-18(2)24(31-28(35)36-29(3,4)5)27(34)32-17-20-12-7-9-15-22(20)25(32)26(33)30-23-16-10-13-19-11-6-8-14-21(19)23/h6-9,11-12,14-15,18,23-25H,10,13,16-17H2,1-5H3,(H,30,33)(H,31,35)/t23-,24+,25?/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-dihydroisoindol-2-yl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-dihydroisoindol-2-yl]butan-2-yl]carbamate has a molecular weight of 491.63 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-dihydroisoindol-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 59415601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).