2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-(3-pyrrolidin-1-ylbenzoyl)piperidin-4-yl]phenyl]methyl]acetamide

C43H46ClN7O3 — CID 89426776

IUPAC2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-(3-pyrrolidin-1-ylbenzoyl)piperidin-4-yl]phenyl]methyl]acetamide
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCc2cccc(C3CCN(C(=O)c4cccc(N5CCCC5)c4)CC3)c2)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc21
InChIInChI=1S/C43H46ClN7O3/c1-28(45)51-39-16-15-36(54-2)25-37(39)41(31-11-13-34(44)14-12-31)48-38(42(51)46)26-40(52)47-27-29-7-5-8-32(23-29)30-17-21-50(22-18-30)43(53)33-9-6-10-35(24-33)49-19-3-4-20-49/h5-16,23-25,30,38,45-46H,3-4,17-22,26-27H2,1-2H3,(H,47,52)/b45-28+,46-42+/t38-/m0/s1
InChIKeyMZWNYYPLCYLUBP-JGZYXPNZSA-N
MW744.34 g/mol
LogP7.68
Rot. Bonds9

About 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-(3-pyrrolidin-1-ylbenzoyl)piperidin-4-yl]phenyl]methyl]acetamide

2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-(3-pyrrolidin-1-ylbenzoyl)piperidin-4-yl]phenyl]methyl]acetamide (PubChem CID 89426776) has the molecular formula C43H46ClN7O3 and a molecular weight of 744.34 g/mol. Its IUPAC name is 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-(3-pyrrolidin-1-ylbenzoyl)piperidin-4-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-(3-pyrrolidin-1-ylbenzoyl)piperidin-4-yl]phenyl]methyl]acetamide
PubChem CID89426776
Molecular FormulaC43H46ClN7O3
Molecular Weight744.34 g/mol
Exact Mass743.34
IUPAC Name2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-(3-pyrrolidin-1-ylbenzoyl)piperidin-4-yl]phenyl]methyl]acetamide
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCc2cccc(C3CCN(C(=O)c4cccc(N5CCCC5)c4)CC3)c2)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc21
InChIInChI=1S/C43H46ClN7O3/c1-28(45)51-39-16-15-36(54-2)25-37(39)41(31-11-13-34(44)14-12-31)48-38(42(51)46)26-40(52)47-27-29-7-5-8-32(23-29)30-17-21-50(22-18-30)43(53)33-9-6-10-35(24-33)49-19-3-4-20-49/h5-16,23-25,30,38,45-46H,3-4,17-22,26-27H2,1-2H3,(H,47,52)/b45-28+,46-42+/t38-/m0/s1
InChIKeyMZWNYYPLCYLUBP-JGZYXPNZSA-N
XLogP7.68
TPSA125.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.34
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[3-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]benzoyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 90365111
3-[3-[4-[3-[[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]-2-cyclopentyl-2-hydroxypropanoic acid
CID 123647429
[3-[[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]boronic acid
CID 90365162
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 90365107
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[[3-[1-[2-[(4R)-6-(4-chlorophenyl)-9-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 71510691
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-(1-methylpyrrolidin-3-yl)acetamide;4-(trimethyl-λ4-sulfanyl)benzaldehyde
CID 144853175
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[[3-[1-[2-[6-(4-chlorophenyl)-1-methyl-9-(2-methylcyclopropyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 123391010
tert-butyl N-[4-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-(ethylamino)-2-oxoethyl]-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]carbamate
CID 144853217
2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[hydroxy(dimethyl)silyl]-1-benzothiophene-4-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 90365121
2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[4-[hydroxy(dimethyl)silyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 90365128
N-[2-[2-[2-[2-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-ethylformamide
CID 144546326
2-[6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[3-[2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 123764726

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-(3-pyrrolidin-1-ylbenzoyl)piperidin-4-yl]phenyl]methyl]acetamide?
The IUPAC name of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-(3-pyrrolidin-1-ylbenzoyl)piperidin-4-yl]phenyl]methyl]acetamide (CID 89426776) is 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-(3-pyrrolidin-1-ylbenzoyl)piperidin-4-yl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-(3-pyrrolidin-1-ylbenzoyl)piperidin-4-yl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-(3-pyrrolidin-1-ylbenzoyl)piperidin-4-yl]phenyl]methyl]acetamide is [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCc2cccc(C3CCN(C(=O)c4cccc(N5CCCC5)c4)CC3)c2)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc21.
What is the InChIKey of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-(3-pyrrolidin-1-ylbenzoyl)piperidin-4-yl]phenyl]methyl]acetamide?
The InChIKey is MZWNYYPLCYLUBP-JGZYXPNZSA-N. The full InChI is InChI=1S/C43H46ClN7O3/c1-28(45)51-39-16-15-36(54-2)25-37(39)41(31-11-13-34(44)14-12-31)48-38(42(51)46)26-40(52)47-27-29-7-5-8-32(23-29)30-17-21-50(22-18-30)43(53)33-9-6-10-35(24-33)49-19-3-4-20-49/h5-16,23-25,30,38,45-46H,3-4,17-22,26-27H2,1-2H3,(H,47,52)/b45-28+,46-42+/t38-/m0/s1.
What are the key properties of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-(3-pyrrolidin-1-ylbenzoyl)piperidin-4-yl]phenyl]methyl]acetamide?
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-(3-pyrrolidin-1-ylbenzoyl)piperidin-4-yl]phenyl]methyl]acetamide has a molecular weight of 744.34 g/mol, XLogP of 7.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-(3-pyrrolidin-1-ylbenzoyl)piperidin-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 89426776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).