2-[(3S)-5-(4-chlorophenyl)-2-imino-1-(1-phosphanylideneethyl)-7-[2,3,3-trimethyl-4-(methylamino)butan-2-yl]oxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;(3S,4E)-3-[[(4-chlorophenyl)-(5-methoxy-2-methylphenyl)methylidene]amino]-4-(propan-2-ylidenehydrazinylidene)pentanal

C52H65Cl2N8O4P — CID 144853800

IUPAC2-[(3S)-5-(4-chlorophenyl)-2-imino-1-(1-phosphanylideneethyl)-7-[2,3,3-trimethyl-4-(methylamino)butan-2-yl]oxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;(3S,4E)-3-[[(4-chlorophenyl)-(5-methoxy-2-methylphenyl)methylidene]amino]-4-(propan-2-ylidenehydrazinylidene)pentanal
SMILESCOc1ccc(C)c(/C(=N/[C@@H](CC=O)/C(C)=N/N=C(C)C)c2ccc(Cl)cc2)c1.[H]/N=C1\[C@H](CC(=O)NCC)N=C(c2ccc(Cl)cc2)c2cc(OC(C)(C)C(C)(C)CNC)ccc2N1/C(C)=P/[H]
InChIInChI=1S/C29H39ClN5O2P.C23H26ClN3O2/c1-8-33-25(36)16-23-27(31)35(18(2)38)24-14-13-21(37-29(5,6)28(3,4)17-32-7)15-22(24)26(34-23)19-9-11-20(30)12-10-19;1-15(2)26-27-17(4)22(12-13-28)25-23(18-7-9-19(24)10-8-18)21-14-20(29-5)11-6-16(21)3/h9-15,23,31-32,38H,8,16-17H2,1-7H3,(H,33,36);6-11,13-14,22H,12H2,1-5H3/b31-27+;25-23+,27-17+/t23-;22-/m00/s1
InChIKeyGZMUJGHLFBSJBP-XPRRXIKTSA-N
MW968.02 g/mol
LogP10.87
Rot. Bonds18

About 2-[(3S)-5-(4-chlorophenyl)-2-imino-1-(1-phosphanylideneethyl)-7-[2,3,3-trimethyl-4-(methylamino)butan-2-yl]oxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;(3S,4E)-3-[[(4-chlorophenyl)-(5-methoxy-2-methylphenyl)methylidene]amino]-4-(propan-2-ylidenehydrazinylidene)pentanal

2-[(3S)-5-(4-chlorophenyl)-2-imino-1-(1-phosphanylideneethyl)-7-[2,3,3-trimethyl-4-(methylamino)butan-2-yl]oxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;(3S,4E)-3-[[(4-chlorophenyl)-(5-methoxy-2-methylphenyl)methylidene]amino]-4-(propan-2-ylidenehydrazinylidene)pentanal (PubChem CID 144853800) has the molecular formula C52H65Cl2N8O4P and a molecular weight of 968.02 g/mol. Its IUPAC name is 2-[(3S)-5-(4-chlorophenyl)-2-imino-1-(1-phosphanylideneethyl)-7-[2,3,3-trimethyl-4-(methylamino)butan-2-yl]oxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;(3S,4E)-3-[[(4-chlorophenyl)-(5-methoxy-2-methylphenyl)methylidene]amino]-4-(propan-2-ylidenehydrazinylidene)pentanal.

Molecular Properties

Compound Name2-[(3S)-5-(4-chlorophenyl)-2-imino-1-(1-phosphanylideneethyl)-7-[2,3,3-trimethyl-4-(methylamino)butan-2-yl]oxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;(3S,4E)-3-[[(4-chlorophenyl)-(5-methoxy-2-methylphenyl)methylidene]amino]-4-(propan-2-ylidenehydrazinylidene)pentanal
PubChem CID144853800
Molecular FormulaC52H65Cl2N8O4P
Molecular Weight968.02 g/mol
Exact Mass966.42
IUPAC Name2-[(3S)-5-(4-chlorophenyl)-2-imino-1-(1-phosphanylideneethyl)-7-[2,3,3-trimethyl-4-(methylamino)butan-2-yl]oxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;(3S,4E)-3-[[(4-chlorophenyl)-(5-methoxy-2-methylphenyl)methylidene]amino]-4-(propan-2-ylidenehydrazinylidene)pentanal
SMILESCOc1ccc(C)c(/C(=N/[C@@H](CC=O)/C(C)=N/N=C(C)C)c2ccc(Cl)cc2)c1.[H]/N=C1\[C@H](CC(=O)NCC)N=C(c2ccc(Cl)cc2)c2cc(OC(C)(C)C(C)(C)CNC)ccc2N1/C(C)=P/[H]
InChIInChI=1S/C29H39ClN5O2P.C23H26ClN3O2/c1-8-33-25(36)16-23-27(31)35(18(2)38)24-14-13-21(37-29(5,6)28(3,4)17-32-7)15-22(24)26(34-23)19-9-11-20(30)12-10-19;1-15(2)26-27-17(4)22(12-13-28)25-23(18-7-9-19(24)10-8-18)21-14-20(29-5)11-6-16(21)3/h9-15,23,31-32,38H,8,16-17H2,1-7H3,(H,33,36);6-11,13-14,22H,12H2,1-5H3/b31-27+;25-23+,27-17+/t23-;22-/m00/s1
InChIKeyGZMUJGHLFBSJBP-XPRRXIKTSA-N
XLogP10.87
TPSA153.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.02
LogP ≤ 510.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[(3S)-5-(4-chlorophenyl)-2-imino-1-(1-phosphanylideneethyl)-7-[2,3,3-trimethyl-4-(methylamino)butan-2-yl]oxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;(3S,4E)-3-[[(4-chlorophenyl)-(5-methoxy-2-methylphenyl)methylidene]amino]-4-(propan-2-ylidenehydrazinylidene)pentanal with MolForge

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Related Compounds

2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
CID 145272207
2-[(3S)-5-(4-bromophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
CID 144546666
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
[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
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-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1-hydroxyethoxy)-2-methylpropyl]acetamide
CID 144853797
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-2,4-dihydropyrazolo[3,4-d][2]benzazepin-4-yl]-N-ethylacetamide
CID 123680427
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
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-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;ethane
CID 159626809
2-[(3S)-5-(4-chlorophenyl)-1-ethanehydrazonoyl-7-methoxy-2-methylidene-3H-1,4-benzodiazepin-3-yl]-N-phenylacetamide
CID 89426750

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-(4-chlorophenyl)-2-imino-1-(1-phosphanylideneethyl)-7-[2,3,3-trimethyl-4-(methylamino)butan-2-yl]oxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;(3S,4E)-3-[[(4-chlorophenyl)-(5-methoxy-2-methylphenyl)methylidene]amino]-4-(propan-2-ylidenehydrazinylidene)pentanal?
The IUPAC name of 2-[(3S)-5-(4-chlorophenyl)-2-imino-1-(1-phosphanylideneethyl)-7-[2,3,3-trimethyl-4-(methylamino)butan-2-yl]oxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;(3S,4E)-3-[[(4-chlorophenyl)-(5-methoxy-2-methylphenyl)methylidene]amino]-4-(propan-2-ylidenehydrazinylidene)pentanal (CID 144853800) is 2-[(3S)-5-(4-chlorophenyl)-2-imino-1-(1-phosphanylideneethyl)-7-[2,3,3-trimethyl-4-(methylamino)butan-2-yl]oxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;(3S,4E)-3-[[(4-chlorophenyl)-(5-methoxy-2-methylphenyl)methylidene]amino]-4-(propan-2-ylidenehydrazinylidene)pentanal.
What is the SMILES notation for 2-[(3S)-5-(4-chlorophenyl)-2-imino-1-(1-phosphanylideneethyl)-7-[2,3,3-trimethyl-4-(methylamino)butan-2-yl]oxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;(3S,4E)-3-[[(4-chlorophenyl)-(5-methoxy-2-methylphenyl)methylidene]amino]-4-(propan-2-ylidenehydrazinylidene)pentanal?
The canonical SMILES for 2-[(3S)-5-(4-chlorophenyl)-2-imino-1-(1-phosphanylideneethyl)-7-[2,3,3-trimethyl-4-(methylamino)butan-2-yl]oxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;(3S,4E)-3-[[(4-chlorophenyl)-(5-methoxy-2-methylphenyl)methylidene]amino]-4-(propan-2-ylidenehydrazinylidene)pentanal is COc1ccc(C)c(/C(=N/[C@@H](CC=O)/C(C)=N/N=C(C)C)c2ccc(Cl)cc2)c1.[H]/N=C1\[C@H](CC(=O)NCC)N=C(c2ccc(Cl)cc2)c2cc(OC(C)(C)C(C)(C)CNC)ccc2N1/C(C)=P/[H].
What is the InChIKey of 2-[(3S)-5-(4-chlorophenyl)-2-imino-1-(1-phosphanylideneethyl)-7-[2,3,3-trimethyl-4-(methylamino)butan-2-yl]oxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;(3S,4E)-3-[[(4-chlorophenyl)-(5-methoxy-2-methylphenyl)methylidene]amino]-4-(propan-2-ylidenehydrazinylidene)pentanal?
The InChIKey is GZMUJGHLFBSJBP-XPRRXIKTSA-N. The full InChI is InChI=1S/C29H39ClN5O2P.C23H26ClN3O2/c1-8-33-25(36)16-23-27(31)35(18(2)38)24-14-13-21(37-29(5,6)28(3,4)17-32-7)15-22(24)26(34-23)19-9-11-20(30)12-10-19;1-15(2)26-27-17(4)22(12-13-28)25-23(18-7-9-19(24)10-8-18)21-14-20(29-5)11-6-16(21)3/h9-15,23,31-32,38H,8,16-17H2,1-7H3,(H,33,36);6-11,13-14,22H,12H2,1-5H3/b31-27+;25-23+,27-17+/t23-;22-/m00/s1.
What are the key properties of 2-[(3S)-5-(4-chlorophenyl)-2-imino-1-(1-phosphanylideneethyl)-7-[2,3,3-trimethyl-4-(methylamino)butan-2-yl]oxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;(3S,4E)-3-[[(4-chlorophenyl)-(5-methoxy-2-methylphenyl)methylidene]amino]-4-(propan-2-ylidenehydrazinylidene)pentanal?
2-[(3S)-5-(4-chlorophenyl)-2-imino-1-(1-phosphanylideneethyl)-7-[2,3,3-trimethyl-4-(methylamino)butan-2-yl]oxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;(3S,4E)-3-[[(4-chlorophenyl)-(5-methoxy-2-methylphenyl)methylidene]amino]-4-(propan-2-ylidenehydrazinylidene)pentanal has a molecular weight of 968.02 g/mol, XLogP of 10.87, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-5-(4-chlorophenyl)-2-imino-1-(1-phosphanylideneethyl)-7-[2,3,3-trimethyl-4-(methylamino)butan-2-yl]oxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;(3S,4E)-3-[[(4-chlorophenyl)-(5-methoxy-2-methylphenyl)methylidene]amino]-4-(propan-2-ylidenehydrazinylidene)pentanal is sourced from PubChem (CID 144853800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).