[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate

C29H38N4O4 — CID 69148678

IUPAC[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate
SMILESCc1cccc(C)c1NC(=O)ON1CC2CN(CC[C@H](NC(=O)C3CCOC3)c3ccccc3)CC2C1
InChIInChI=1S/C29H38N4O4/c1-20-7-6-8-21(2)27(20)31-29(35)37-33-17-24-15-32(16-25(24)18-33)13-11-26(22-9-4-3-5-10-22)30-28(34)23-12-14-36-19-23/h3-10,23-26H,11-19H2,1-2H3,(H,30,34)(H,31,35)/t23?,24?,25?,26-/m0/s1
InChIKeyMIDCVIYEHXTKSU-ILVMPNSOSA-N
MW506.65 g/mol
LogP3.91
Rot. Bonds8

About [2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate

[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate (PubChem CID 69148678) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is [2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate.

Molecular Properties

Compound Name[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate
PubChem CID69148678
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Name[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate
SMILESCc1cccc(C)c1NC(=O)ON1CC2CN(CC[C@H](NC(=O)C3CCOC3)c3ccccc3)CC2C1
InChIInChI=1S/C29H38N4O4/c1-20-7-6-8-21(2)27(20)31-29(35)37-33-17-24-15-32(16-25(24)18-33)13-11-26(22-9-4-3-5-10-22)30-28(34)23-12-14-36-19-23/h3-10,23-26H,11-19H2,1-2H3,(H,30,34)(H,31,35)/t23?,24?,25?,26-/m0/s1
InChIKeyMIDCVIYEHXTKSU-ILVMPNSOSA-N
XLogP3.91
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 69145912
2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 69149212
[2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-yl] methyl carbonate
CID 69149614
N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 91565684
methyl 2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-carboxylate
CID 69149337
N-[3-[(3aS)-5-[2-(dimethylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 90742547
N-[3-[(3aS)-5-(thiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 90698648
N-[3-[(3aS)-5-(2,3,6-trichlorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 91270068
N-[3-[(3aS)-5-(4-cyanobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 91161605
N-[3-[(3aS)-5-(4-chloro-1-ethylpyrazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 91503671
N-[3-[(3aS)-5-(quinoxaline-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 11714218
N-[3-[(3aS)-5-(3,5-diethyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 69365036

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate?
The IUPAC name of [2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate (CID 69148678) is [2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate.
What is the SMILES notation for [2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate?
The canonical SMILES for [2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate is Cc1cccc(C)c1NC(=O)ON1CC2CN(CC[C@H](NC(=O)C3CCOC3)c3ccccc3)CC2C1.
What is the InChIKey of [2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate?
The InChIKey is MIDCVIYEHXTKSU-ILVMPNSOSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-20-7-6-8-21(2)27(20)31-29(35)37-33-17-24-15-32(16-25(24)18-33)13-11-26(22-9-4-3-5-10-22)30-28(34)23-12-14-36-19-23/h3-10,23-26H,11-19H2,1-2H3,(H,30,34)(H,31,35)/t23?,24?,25?,26-/m0/s1.
What are the key properties of [2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate?
[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate has a molecular weight of 506.65 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate is sourced from PubChem (CID 69148678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).