tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C28H41N3O5 — CID 68959626

IUPACtert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-2,5,6,6a-tetrahydropyrrolo[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/C28H41N3O5/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/h9-13,17,20,22-23,32H,14-16H2,1-8H3,(H,29,33)/t20-,22?,23?/m0/s1
InChIKeyAXWKXWUAHJHBAA-RBKXMNCYSA-N
MW499.65 g/mol
LogP3.83
Rot. Bonds5

About tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate

tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 68959626) has the molecular formula C28H41N3O5 and a molecular weight of 499.65 g/mol. Its IUPAC name is tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID68959626
Molecular FormulaC28H41N3O5
Molecular Weight499.65 g/mol
Exact Mass499.30
IUPAC Nametert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-2,5,6,6a-tetrahydropyrrolo[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/C28H41N3O5/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/h9-13,17,20,22-23,32H,14-16H2,1-8H3,(H,29,33)/t20-,22?,23?/m0/s1
InChIKeyAXWKXWUAHJHBAA-RBKXMNCYSA-N
XLogP3.83
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of 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) is tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-2,5,6,6a-tetrahydropyrrolo[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-hydroxy-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is AXWKXWUAHJHBAA-RBKXMNCYSA-N. The full InChI is InChI=1S/C28H41N3O5/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/h9-13,17,20,22-23,32H,14-16H2,1-8H3,(H,29,33)/t20-,22?,23?/m0/s1.
What are the key properties of tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 499.65 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 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-hydroxy-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 68959626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).