tert-butyl N-[1-[6a-methyl-6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C39H49N5O7 — CID 90985018

IUPACtert-butyl N-[1-[6a-methyl-6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCC2N(C(=O)CNC(=O)OCc3ccccc3)CC(C(=O)Nc3cccc4ccccc34)C21C)C(C)(C)C
InChIInChI=1S/C39H49N5O7/c1-37(2,3)32(42-36(49)51-38(4,5)6)34(47)44-21-20-30-39(44,7)28(33(46)41-29-19-13-17-26-16-11-12-18-27(26)29)23-43(30)31(45)22-40-35(48)50-24-25-14-9-8-10-15-25/h8-19,28,30,32H,20-24H2,1-7H3,(H,40,48)(H,41,46)(H,42,49)
InChIKeyHUQDGNFMFZVYAH-UHFFFAOYSA-N
MW699.85 g/mol
LogP5.46
Rot. Bonds8

About tert-butyl N-[1-[6a-methyl-6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[6a-methyl-6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 90985018) has the molecular formula C39H49N5O7 and a molecular weight of 699.85 g/mol. Its IUPAC name is tert-butyl N-[1-[6a-methyl-6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6a-methyl-6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID90985018
Molecular FormulaC39H49N5O7
Molecular Weight699.85 g/mol
Exact Mass699.36
IUPAC Nametert-butyl N-[1-[6a-methyl-6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCC2N(C(=O)CNC(=O)OCc3ccccc3)CC(C(=O)Nc3cccc4ccccc34)C21C)C(C)(C)C
InChIInChI=1S/C39H49N5O7/c1-37(2,3)32(42-36(49)51-38(4,5)6)34(47)44-21-20-30-39(44,7)28(33(46)41-29-19-13-17-26-16-11-12-18-27(26)29)23-43(30)31(45)22-40-35(48)50-24-25-14-9-8-10-15-25/h8-19,28,30,32H,20-24H2,1-7H3,(H,40,48)(H,41,46)(H,42,49)
InChIKeyHUQDGNFMFZVYAH-UHFFFAOYSA-N
XLogP5.46
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.85
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[2-[(3aR,6S,6aR)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(naphthalen-1-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate
CID 70825295
[1-[[3,3-dimethyl-1-[6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 160829344
benzyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 168917370
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
tert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate
CID 70822540
benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate
CID 58815013
dibenzyl (2S)-2-[[(2S)-5,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 90736935
benzyl N-[2-[2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 138750839
tert-butyl N-[(2S)-1-[2-[[4-[[2-(benzylamino)-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 10146264
tert-butyl 3-[[3-[[(2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxo-4-phenylbutanoyl]amino]propanoate
CID 58606274
(2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 67004722
benzyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59677764

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6a-methyl-6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6a-methyl-6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 90985018) is tert-butyl N-[1-[6a-methyl-6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6a-methyl-6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6a-methyl-6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C(=O)N1CCC2N(C(=O)CNC(=O)OCc3ccccc3)CC(C(=O)Nc3cccc4ccccc34)C21C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[6a-methyl-6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HUQDGNFMFZVYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N5O7/c1-37(2,3)32(42-36(49)51-38(4,5)6)34(47)44-21-20-30-39(44,7)28(33(46)41-29-19-13-17-26-16-11-12-18-27(26)29)23-43(30)31(45)22-40-35(48)50-24-25-14-9-8-10-15-25/h8-19,28,30,32H,20-24H2,1-7H3,(H,40,48)(H,41,46)(H,42,49).
What are the key properties of tert-butyl N-[1-[6a-methyl-6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[6a-methyl-6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 699.85 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6a-methyl-6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90985018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).