benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C27H39N3O5 — CID 143960726

IUPACbenzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CC[C@@H]2[C@H]1CCN2C(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C27H39N3O5/c1-27(2,3)35-25(32)28-23(20-12-8-5-9-13-20)24(31)29-16-14-22-21(29)15-17-30(22)26(33)34-18-19-10-6-4-7-11-19/h4,6-7,10-11,20-23H,5,8-9,12-18H2,1-3H3,(H,28,32)/t21-,22-,23?/m1/s1
InChIKeyGPZTTZRCOGDUEE-WELAQSEPSA-N
MW485.63 g/mol
LogP4.47
Rot. Bonds5

About benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 143960726) has the molecular formula C27H39N3O5 and a molecular weight of 485.63 g/mol. Its IUPAC name is benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID143960726
Molecular FormulaC27H39N3O5
Molecular Weight485.63 g/mol
Exact Mass485.29
IUPAC Namebenzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CC[C@@H]2[C@H]1CCN2C(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C27H39N3O5/c1-27(2,3)35-25(32)28-23(20-12-8-5-9-13-20)24(31)29-16-14-22-21(29)15-17-30(22)26(33)34-18-19-10-6-4-7-11-19/h4,6-7,10-11,20-23H,5,8-9,12-18H2,1-3H3,(H,28,32)/t21-,22-,23?/m1/s1
InChIKeyGPZTTZRCOGDUEE-WELAQSEPSA-N
XLogP4.47
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R)-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid
CID 93077883
benzyl (2R)-2-[[2-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoate
CID 175918212
tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate
CID 170598552
1-O-benzyl 4-O-tert-butyl (3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 57332592
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid
CID 175131953
benzyl 4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 175798044
benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-hydroxyphenyl)propanoate
CID 11005740
tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate
CID 54293223
benzyl (2R)-1-[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 67565053
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
benzyl (1S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate
CID 138626341

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 143960726) is benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is CC(C)(C)OC(=O)NC(C(=O)N1CC[C@@H]2[C@H]1CCN2C(=O)OCc1ccccc1)C1CCCCC1.
What is the InChIKey of benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is GPZTTZRCOGDUEE-WELAQSEPSA-N. The full InChI is InChI=1S/C27H39N3O5/c1-27(2,3)35-25(32)28-23(20-12-8-5-9-13-20)24(31)29-16-14-22-21(29)15-17-30(22)26(33)34-18-19-10-6-4-7-11-19/h4,6-7,10-11,20-23H,5,8-9,12-18H2,1-3H3,(H,28,32)/t21-,22-,23?/m1/s1.
What are the key properties of benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 143960726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).