tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-oxo-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate

C28H39N3O5 — CID 69017963

IUPACtert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-oxo-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CC=C2C1C(=O)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C28H39N3O5/c1-17(2)15-20(29-24(33)18-9-11-19(12-10-18)27(3,4)5)25(34)30-14-13-21-23(30)22(32)16-31(21)26(35)36-28(6,7)8/h9-13,17,20,23H,14-16H2,1-8H3,(H,29,33)/t20-,23?/m0/s1
InChIKeyVHXCERGQEJKOIW-AJZOCDQUSA-N
MW497.64 g/mol
LogP4.04
Rot. Bonds5

About tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-oxo-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate

tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-oxo-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 69017963) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-oxo-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-oxo-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID69017963
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Nametert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-oxo-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CC=C2C1C(=O)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C28H39N3O5/c1-17(2)15-20(29-24(33)18-9-11-19(12-10-18)27(3,4)5)25(34)30-14-13-21-23(30)22(32)16-31(21)26(35)36-28(6,7)8/h9-13,17,20,23H,14-16H2,1-8H3,(H,29,33)/t20-,23?/m0/s1
InChIKeyVHXCERGQEJKOIW-AJZOCDQUSA-N
XLogP4.04
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-oxo-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 68959626
4-tert-butyl-N-[4-methyl-1-[4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide
CID 68889271
N-[(2S)-1-[(3aR,6aS)-4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide
CID 58639831
4-tert-butyl-N-[1-[4-(2-hydroxy-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 68888051
N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide
CID 58640294
4-tert-butyl-N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 68887023
N-[(2S)-1-[(6S,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide
CID 68959475
4-tert-butyl-N-[1-[4-(2-hydroxypentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 68890453
tert-butyl (6aS)-4-benzoyl-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2-carboxylate
CID 68961238
N-[(2S)-1-[(3aR,6aS)-4-(4-tert-butylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
CID 58640310
4-tert-butyl-N-[4-methyl-1-oxo-1-[6-oxo-4-(5-phenylthiophene-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide
CID 68962367
N-[(2S)-1-[4-(2-benzylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide
CID 68963229

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-oxo-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-oxo-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate (CID 69017963) is tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-oxo-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-oxo-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-oxo-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate is CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CC=C2C1C(=O)CN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-oxo-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is VHXCERGQEJKOIW-AJZOCDQUSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-17(2)15-20(29-24(33)18-9-11-19(12-10-18)27(3,4)5)25(34)30-14-13-21-23(30)22(32)16-31(21)26(35)36-28(6,7)8/h9-13,17,20,23H,14-16H2,1-8H3,(H,29,33)/t20-,23?/m0/s1.
What are the key properties of tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-oxo-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-oxo-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-oxo-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 69017963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).