2-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-6-oxo-11-sulfanylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-propan-2-ylacetamide

C57H71N13O6S — CID 167018889

IUPAC2-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-6-oxo-11-sulfanylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-propan-2-ylacetamide
SMILES[H]/N=C(\C(=O)NC(C)C)N(/C(=N/[H])c1cc(CC)c(O)cc1O)c1ccc(CN2CCN(CC3CCN(C(=O)C4CCN(c5ccc(Nc6ncc7c(n6)N(S)c6ccccc6C(=O)N7C)c(OCC)c5)CC4)CC3)CC2)cc1
InChIInChI=1S/C57H71N13O6S/c1-6-39-30-44(49(72)32-48(39)71)51(58)69(52(59)54(73)61-36(3)4)41-14-12-37(13-15-41)34-65-26-28-66(29-27-65)35-38-18-22-68(23-19-38)55(74)40-20-24-67(25-21-40)42-16-17-45(50(31-42)76-7-2)62-57-60-33-47-53(63-57)70(77)46-11-9-8-10-43(46)56(75)64(47)5/h8-17,30-33,36,38,40,58-59,71-72,77H,6-7,18-29,34-35H2,1-5H3,(H,61,73)(H,60,62,63)/b58-51+,59-52+
InChIKeyQMTCRRBVSHUOAF-DVIHJNQDSA-N
MW1066.35 g/mol
LogP7.77
Rot. Bonds14

About 2-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-6-oxo-11-sulfanylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-propan-2-ylacetamide

2-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-6-oxo-11-sulfanylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-propan-2-ylacetamide (PubChem CID 167018889) has the molecular formula C57H71N13O6S and a molecular weight of 1066.35 g/mol. Its IUPAC name is 2-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-6-oxo-11-sulfanylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-6-oxo-11-sulfanylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-propan-2-ylacetamide
PubChem CID167018889
Molecular FormulaC57H71N13O6S
Molecular Weight1066.35 g/mol
Exact Mass1065.54
IUPAC Name2-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-6-oxo-11-sulfanylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-propan-2-ylacetamide
SMILES[H]/N=C(\C(=O)NC(C)C)N(/C(=N/[H])c1cc(CC)c(O)cc1O)c1ccc(CN2CCN(CC3CCN(C(=O)C4CCN(c5ccc(Nc6ncc7c(n6)N(S)c6ccccc6C(=O)N7C)c(OCC)c5)CC4)CC3)CC2)cc1
InChIInChI=1S/C57H71N13O6S/c1-6-39-30-44(49(72)32-48(39)71)51(58)69(52(59)54(73)61-36(3)4)41-14-12-37(13-15-41)34-65-26-28-66(29-27-65)35-38-18-22-68(23-19-38)55(74)40-20-24-67(25-21-40)42-16-17-45(50(31-42)76-7-2)62-57-60-33-47-53(63-57)70(77)46-11-9-8-10-43(46)56(75)64(47)5/h8-17,30-33,36,38,40,58-59,71-72,77H,6-7,18-29,34-35H2,1-5H3,(H,61,73)(H,60,62,63)/b58-51+,59-52+
InChIKeyQMTCRRBVSHUOAF-DVIHJNQDSA-N
XLogP7.77
TPSA221.12 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001066.35
LogP ≤ 57.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-6-oxo-11-sulfanylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-propan-2-ylacetamide with MolForge

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Related Compounds

1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-[[4-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]urea
CID 167018759
2-[2-ethoxy-4-[4-[4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 167018493
2-[2-ethoxy-4-[4-[4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]anilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 170547929
4-[4-[[4-[[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide
CID 170547913
5-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 170547910
2-[4-[4-[(3R)-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 167018834
N-[2-(diethylamino)ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide
CID 167018754
N-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]ethoxymethyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide
CID 167003923
2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxy-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 167018401
N-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methoxy]ethyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide
CID 167003922
4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[4-[[1-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methoxy]anilino]benzamide
CID 167018746
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 174225247

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-6-oxo-11-sulfanylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-6-oxo-11-sulfanylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-propan-2-ylacetamide (CID 167018889) is 2-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-6-oxo-11-sulfanylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-6-oxo-11-sulfanylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-6-oxo-11-sulfanylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-propan-2-ylacetamide is [H]/N=C(\C(=O)NC(C)C)N(/C(=N/[H])c1cc(CC)c(O)cc1O)c1ccc(CN2CCN(CC3CCN(C(=O)C4CCN(c5ccc(Nc6ncc7c(n6)N(S)c6ccccc6C(=O)N7C)c(OCC)c5)CC4)CC3)CC2)cc1.
What is the InChIKey of 2-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-6-oxo-11-sulfanylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-propan-2-ylacetamide?
The InChIKey is QMTCRRBVSHUOAF-DVIHJNQDSA-N. The full InChI is InChI=1S/C57H71N13O6S/c1-6-39-30-44(49(72)32-48(39)71)51(58)69(52(59)54(73)61-36(3)4)41-14-12-37(13-15-41)34-65-26-28-66(29-27-65)35-38-18-22-68(23-19-38)55(74)40-20-24-67(25-21-40)42-16-17-45(50(31-42)76-7-2)62-57-60-33-47-53(63-57)70(77)46-11-9-8-10-43(46)56(75)64(47)5/h8-17,30-33,36,38,40,58-59,71-72,77H,6-7,18-29,34-35H2,1-5H3,(H,61,73)(H,60,62,63)/b58-51+,59-52+.
What are the key properties of 2-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-6-oxo-11-sulfanylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-propan-2-ylacetamide?
2-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-6-oxo-11-sulfanylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-propan-2-ylacetamide has a molecular weight of 1066.35 g/mol, XLogP of 7.77, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-6-oxo-11-sulfanylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-propan-2-ylacetamide is sourced from PubChem (CID 167018889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).