tert-butyl 2-[(3S)-1-ethanimidoyl-5-(4-ethylphenyl)-2-imino-6,7-dimethyl-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-3-yl]acetate

C25H33N5O2 — CID 155017147

IUPACtert-butyl 2-[(3S)-1-ethanimidoyl-5-(4-ethylphenyl)-2-imino-6,7-dimethyl-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-3-yl]acetate
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)OC(C)(C)C)N=C(c2ccc(CC)cc2)c2c1[nH]c(C)c2C
InChIInChI=1S/C25H33N5O2/c1-8-17-9-11-18(12-10-17)22-21-14(2)15(3)28-24(21)30(16(4)26)23(27)19(29-22)13-20(31)32-25(5,6)7/h9-12,19,26-28H,8,13H2,1-7H3/b26-16+,27-23+/t19-/m0/s1
InChIKeySXCFFXRRSJDEIL-QYSDYEQUSA-N
MW435.57 g/mol
LogP4.93
Rot. Bonds4

About tert-butyl 2-[(3S)-1-ethanimidoyl-5-(4-ethylphenyl)-2-imino-6,7-dimethyl-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-3-yl]acetate

tert-butyl 2-[(3S)-1-ethanimidoyl-5-(4-ethylphenyl)-2-imino-6,7-dimethyl-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-3-yl]acetate (PubChem CID 155017147) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-1-ethanimidoyl-5-(4-ethylphenyl)-2-imino-6,7-dimethyl-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-1-ethanimidoyl-5-(4-ethylphenyl)-2-imino-6,7-dimethyl-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-3-yl]acetate
PubChem CID155017147
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Nametert-butyl 2-[(3S)-1-ethanimidoyl-5-(4-ethylphenyl)-2-imino-6,7-dimethyl-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-3-yl]acetate
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)OC(C)(C)C)N=C(c2ccc(CC)cc2)c2c1[nH]c(C)c2C
InChIInChI=1S/C25H33N5O2/c1-8-17-9-11-18(12-10-17)22-21-14(2)15(3)28-24(21)30(16(4)26)23(27)19(29-22)13-20(31)32-25(5,6)7/h9-12,19,26-28H,8,13H2,1-7H3/b26-16+,27-23+/t19-/m0/s1
InChIKeySXCFFXRRSJDEIL-QYSDYEQUSA-N
XLogP4.93
TPSA105.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-1-ethanimidoyl-5-(4-ethylphenyl)-2-imino-6,7-dimethyl-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-1-ethanimidoyl-5-(4-ethylphenyl)-2-imino-6,7-dimethyl-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-3-yl]acetate (CID 155017147) is tert-butyl 2-[(3S)-1-ethanimidoyl-5-(4-ethylphenyl)-2-imino-6,7-dimethyl-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-1-ethanimidoyl-5-(4-ethylphenyl)-2-imino-6,7-dimethyl-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-1-ethanimidoyl-5-(4-ethylphenyl)-2-imino-6,7-dimethyl-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-3-yl]acetate is [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)OC(C)(C)C)N=C(c2ccc(CC)cc2)c2c1[nH]c(C)c2C.
What is the InChIKey of tert-butyl 2-[(3S)-1-ethanimidoyl-5-(4-ethylphenyl)-2-imino-6,7-dimethyl-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-3-yl]acetate?
The InChIKey is SXCFFXRRSJDEIL-QYSDYEQUSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-8-17-9-11-18(12-10-17)22-21-14(2)15(3)28-24(21)30(16(4)26)23(27)19(29-22)13-20(31)32-25(5,6)7/h9-12,19,26-28H,8,13H2,1-7H3/b26-16+,27-23+/t19-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-1-ethanimidoyl-5-(4-ethylphenyl)-2-imino-6,7-dimethyl-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-3-yl]acetate?
tert-butyl 2-[(3S)-1-ethanimidoyl-5-(4-ethylphenyl)-2-imino-6,7-dimethyl-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-3-yl]acetate has a molecular weight of 435.57 g/mol, XLogP of 4.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-1-ethanimidoyl-5-(4-ethylphenyl)-2-imino-6,7-dimethyl-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-3-yl]acetate is sourced from PubChem (CID 155017147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).