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

C45H48ClN7O7 — CID 90365111

IUPAC2-[(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
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCc2cccc(C3CCN(C(=O)c4cccc(OCC(=O)N5C[C@@H](O)[C@@H](O)C5)c4)CC3)c2)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc21
InChIInChI=1S/C45H48ClN7O7/c1-27(47)53-38-14-13-34(59-2)21-36(38)43(30-9-11-33(46)12-10-30)50-37(44(53)48)22-41(56)49-23-28-5-3-6-31(19-28)29-15-17-51(18-16-29)45(58)32-7-4-8-35(20-32)60-26-42(57)52-24-39(54)40(55)25-52/h3-14,19-21,29,37,39-40,47-48,54-55H,15-18,22-26H2,1-2H3,(H,49,56)/b47-27+,48-44+/t37-,39-,40+/m0/s1
InChIKeyFRCUVMZNHCQONF-VDKXOXATSA-N
MW834.37 g/mol
LogP5.02
Rot. Bonds11

About 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

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 (PubChem CID 90365111) has the molecular formula C45H48ClN7O7 and a molecular weight of 834.37 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-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]benzoyl]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-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]benzoyl]piperidin-4-yl]phenyl]methyl]acetamide
PubChem CID90365111
Molecular FormulaC45H48ClN7O7
Molecular Weight834.37 g/mol
Exact Mass833.33
IUPAC Name2-[(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
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCc2cccc(C3CCN(C(=O)c4cccc(OCC(=O)N5C[C@@H](O)[C@@H](O)C5)c4)CC3)c2)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc21
InChIInChI=1S/C45H48ClN7O7/c1-27(47)53-38-14-13-34(59-2)21-36(38)43(30-9-11-33(46)12-10-30)50-37(44(53)48)22-41(56)49-23-28-5-3-6-31(19-28)29-15-17-51(18-16-29)45(58)32-7-4-8-35(20-32)60-26-42(57)52-24-39(54)40(55)25-52/h3-14,19-21,29,37,39-40,47-48,54-55H,15-18,22-26H2,1-2H3,(H,49,56)/b47-27+,48-44+/t37-,39-,40+/m0/s1
InChIKeyFRCUVMZNHCQONF-VDKXOXATSA-N
XLogP5.02
TPSA191.94 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.37
LogP ≤ 55.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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 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?
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-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]benzoyl]piperidin-4-yl]phenyl]methyl]acetamide (CID 90365111) is 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.
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-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]benzoyl]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-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]benzoyl]piperidin-4-yl]phenyl]methyl]acetamide is [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCc2cccc(C3CCN(C(=O)c4cccc(OCC(=O)N5C[C@@H](O)[C@@H](O)C5)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-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]benzoyl]piperidin-4-yl]phenyl]methyl]acetamide?
The InChIKey is FRCUVMZNHCQONF-VDKXOXATSA-N. The full InChI is InChI=1S/C45H48ClN7O7/c1-27(47)53-38-14-13-34(59-2)21-36(38)43(30-9-11-33(46)12-10-30)50-37(44(53)48)22-41(56)49-23-28-5-3-6-31(19-28)29-15-17-51(18-16-29)45(58)32-7-4-8-35(20-32)60-26-42(57)52-24-39(54)40(55)25-52/h3-14,19-21,29,37,39-40,47-48,54-55H,15-18,22-26H2,1-2H3,(H,49,56)/b47-27+,48-44+/t37-,39-,40+/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-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]benzoyl]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-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]benzoyl]piperidin-4-yl]phenyl]methyl]acetamide has a molecular weight of 834.37 g/mol, XLogP of 5.02, 11 rotatable bonds, 5 hydrogen bond donors, and 10 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-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]benzoyl]piperidin-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 90365111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).