tert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C26H40N4O5 — CID 67609028

IUPACtert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2C1C(Oc1ccccc1)CN2C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C26H40N4O5/c1-16(2)21(28-23(31)17(3)27-7)24(32)29-14-13-19-22(29)20(34-18-11-9-8-10-12-18)15-30(19)25(33)35-26(4,5)6/h8-12,16-17,19-22,27H,13-15H2,1-7H3,(H,28,31)
InChIKeyCOHWZLGMAVMQJO-UHFFFAOYSA-N
MW488.63 g/mol
LogP2.40
Rot. Bonds7

About tert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

tert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 67609028) has the molecular formula C26H40N4O5 and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID67609028
Molecular FormulaC26H40N4O5
Molecular Weight488.63 g/mol
Exact Mass488.30
IUPAC Nametert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2C1C(Oc1ccccc1)CN2C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C26H40N4O5/c1-16(2)21(28-23(31)17(3)27-7)24(32)29-14-13-19-22(29)20(34-18-11-9-8-10-12-18)15-30(19)25(33)35-26(4,5)6/h8-12,16-17,19-22,27H,13-15H2,1-7H3,(H,28,31)
InChIKeyCOHWZLGMAVMQJO-UHFFFAOYSA-N
XLogP2.40
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67607014
(3aR,6S,6aS)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
CID 70822594
N-[1-(4-acetyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 67608112
2-(methylamino)-N-[3-methyl-1-(4-methylsulfonyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-1-oxobutan-2-yl]propanamide
CID 67517485
1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(4-fluorophenoxy)-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
CID 67606944
(2S)-N-[(2S,3R)-1-[(3aR,6S,6aS)-6-(4-fluorophenoxy)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 67892132
(2S)-N-[(2S)-1-[(3aR,6aS)-6-[(2-phenylacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 143116318
N-[1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,2-diphenylpropanamide
CID 59679717
tert-butyl (3aR,6S,6aS)-6-phenoxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67891438
benzyl (3aR,6S,6aS)-6-(4-fluorophenoxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67891498
(2S)-N-[1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 71002009
benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 88586513

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 67609028) is tert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is CNC(C)C(=O)NC(C(=O)N1CCC2C1C(Oc1ccccc1)CN2C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is COHWZLGMAVMQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O5/c1-16(2)21(28-23(31)17(3)27-7)24(32)29-14-13-19-22(29)20(34-18-11-9-8-10-12-18)15-30(19)25(33)35-26(4,5)6/h8-12,16-17,19-22,27H,13-15H2,1-7H3,(H,28,31).
What are the key properties of tert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
tert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 67609028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).