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

C23H35N3O3 — CID 68959475

IUPACN-[(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
SMILESCC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC2NC[C@H](O)[C@H]21
InChIInChI=1S/C23H35N3O3/c1-14(2)12-18(22(29)26-11-10-17-20(26)19(27)13-24-17)25-21(28)15-6-8-16(9-7-15)23(3,4)5/h6-9,14,17-20,24,27H,10-13H2,1-5H3,(H,25,28)/t17?,18-,19-,20-/m0/s1
InChIKeyIOUGYEYAXWBPCL-NIVVRJPPSA-N
MW401.55 g/mol
LogP2.06
Rot. Bonds5

About 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

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 (PubChem CID 68959475) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID68959475
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC NameN-[(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
SMILESCC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC2NC[C@H](O)[C@H]21
InChIInChI=1S/C23H35N3O3/c1-14(2)12-18(22(29)26-11-10-17-20(26)19(27)13-24-17)25-21(28)15-6-8-16(9-7-15)23(3,4)5/h6-9,14,17-20,24,27H,10-13H2,1-5H3,(H,25,28)/t17?,18-,19-,20-/m0/s1
InChIKeyIOUGYEYAXWBPCL-NIVVRJPPSA-N
XLogP2.06
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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
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
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-4-(trifluoromethyl)benzamide
CID 110351388
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC2NC[C@H](O)[C@H]21.
What is the InChIKey of 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?
The InChIKey is IOUGYEYAXWBPCL-NIVVRJPPSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-14(2)12-18(22(29)26-11-10-17-20(26)19(27)13-24-17)25-21(28)15-6-8-16(9-7-15)23(3,4)5/h6-9,14,17-20,24,27H,10-13H2,1-5H3,(H,25,28)/t17?,18-,19-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 401.55 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68959475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).