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

C38H47N5O7 — CID 70825295

IUPACbenzyl 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
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)Nc1cccc3ccccc13)CN2C(=O)CNC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C38H47N5O7/c1-37(2,3)32(41-36(48)50-38(4,5)6)34(46)42-20-19-29-31(42)27(33(45)40-28-18-12-16-25-15-10-11-17-26(25)28)22-43(29)30(44)21-39-35(47)49-23-24-13-8-7-9-14-24/h7-18,27,29,31-32H,19-23H2,1-6H3,(H,39,47)(H,40,45)(H,41,48)/t27-,29+,31+,32?/m0/s1
InChIKeyLMMOQZQSWGUGDR-RWMYQFHOSA-N
MW685.82 g/mol
LogP5.07
Rot. Bonds8

About 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

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 (PubChem CID 70825295) has the molecular formula C38H47N5O7 and a molecular weight of 685.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID70825295
Molecular FormulaC38H47N5O7
Molecular Weight685.82 g/mol
Exact Mass685.35
IUPAC Namebenzyl 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
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)Nc1cccc3ccccc13)CN2C(=O)CNC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C38H47N5O7/c1-37(2,3)32(41-36(48)50-38(4,5)6)34(46)42-20-19-29-31(42)27(33(45)40-28-18-12-16-25-15-10-11-17-26(25)28)22-43(29)30(44)21-39-35(47)49-23-24-13-8-7-9-14-24/h7-18,27,29,31-32H,19-23H2,1-6H3,(H,39,47)(H,40,45)(H,41,48)/t27-,29+,31+,32?/m0/s1
InChIKeyLMMOQZQSWGUGDR-RWMYQFHOSA-N
XLogP5.07
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.82
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

[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
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
tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-(naphthalen-1-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67476423
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 (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
benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67505722
benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate
CID 58815013
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
4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate
CID 67476394
tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59428213
benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88871264

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC(C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)Nc1cccc3ccccc13)CN2C(=O)CNC(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is LMMOQZQSWGUGDR-RWMYQFHOSA-N. The full InChI is InChI=1S/C38H47N5O7/c1-37(2,3)32(41-36(48)50-38(4,5)6)34(46)42-20-19-29-31(42)27(33(45)40-28-18-12-16-25-15-10-11-17-26(25)28)22-43(29)30(44)21-39-35(47)49-23-24-13-8-7-9-14-24/h7-18,27,29,31-32H,19-23H2,1-6H3,(H,39,47)(H,40,45)(H,41,48)/t27-,29+,31+,32?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 685.82 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70825295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).