[2-[3-[3-[[4-[[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]carbamoyl]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate

C46H52N8O8 — CID 10605561

IUPAC[2-[3-[3-[[4-[[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]carbamoyl]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCCCOc1cccc(CN2CCC(C(=O)NCC(=O)NCc3cccc(NC(=O)N[C@@H]4N=C(c5ccccc5)c5ccccc5N(C)C4=O)c3)CC2)c1
InChIInChI=1S/C46H52N8O8/c1-31(55)62-30-41(57)47-21-10-24-61-37-16-9-12-33(26-37)29-54-22-19-35(20-23-54)44(58)49-28-40(56)48-27-32-11-8-15-36(25-32)50-46(60)52-43-45(59)53(2)39-18-7-6-17-38(39)42(51-43)34-13-4-3-5-14-34/h3-9,11-18,25-26,35,43H,10,19-24,27-30H2,1-2H3,(H,47,57)(H,48,56)(H,49,58)(H2,50,52,60)/t43-/m0/s1
InChIKeyMQCUZOKHHVFGAK-QLKFWGTOSA-N
MW844.97 g/mol
LogP3.74
Rot. Bonds17

About [2-[3-[3-[[4-[[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]carbamoyl]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate

[2-[3-[3-[[4-[[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]carbamoyl]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate (PubChem CID 10605561) has the molecular formula C46H52N8O8 and a molecular weight of 844.97 g/mol. Its IUPAC name is [2-[3-[3-[[4-[[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]carbamoyl]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[3-[3-[[4-[[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]carbamoyl]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate
PubChem CID10605561
Molecular FormulaC46H52N8O8
Molecular Weight844.97 g/mol
Exact Mass844.39
IUPAC Name[2-[3-[3-[[4-[[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]carbamoyl]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCCCOc1cccc(CN2CCC(C(=O)NCC(=O)NCc3cccc(NC(=O)N[C@@H]4N=C(c5ccccc5)c5ccccc5N(C)C4=O)c3)CC2)c1
InChIInChI=1S/C46H52N8O8/c1-31(55)62-30-41(57)47-21-10-24-61-37-16-9-12-33(26-37)29-54-22-19-35(20-23-54)44(58)49-28-40(56)48-27-32-11-8-15-36(25-32)50-46(60)52-43-45(59)53(2)39-18-7-6-17-38(39)42(51-43)34-13-4-3-5-14-34/h3-9,11-18,25-26,35,43H,10,19-24,27-30H2,1-2H3,(H,47,57)(H,48,56)(H,49,58)(H2,50,52,60)/t43-/m0/s1
InChIKeyMQCUZOKHHVFGAK-QLKFWGTOSA-N
XLogP3.74
TPSA199.87 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500844.97
LogP ≤ 53.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[3-[3-[[4-[[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]carbamoyl]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[3-[3-[[4-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate
CID 10819147
[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
CID 5105
2-(3-methoxyphenyl)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide
CID 14208290
tert-butyl N-[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylsulfanyl]ethyl]carbamate
CID 11801240
2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[2-[[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenoxy]acetyl]amino]ethyl]acetamide
CID 25226253
[3-[[1,5-bis[(1-methylimidazol-2-yl)methyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate
CID 67758938
1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea
CID 10411553
[3-[[1,5-bis(2-cyclopentyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate
CID 54412418
[3-[[1,5-bis[2-(cyclopropylamino)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate
CID 18661425
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea
CID 10455303
2-methoxy-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 70559206
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-[[4-[[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]carbamoyl]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate?
The IUPAC name of [2-[3-[3-[[4-[[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]carbamoyl]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate (CID 10605561) is [2-[3-[3-[[4-[[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]carbamoyl]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[3-[3-[[4-[[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]carbamoyl]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[3-[3-[[4-[[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]carbamoyl]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate is CC(=O)OCC(=O)NCCCOc1cccc(CN2CCC(C(=O)NCC(=O)NCc3cccc(NC(=O)N[C@@H]4N=C(c5ccccc5)c5ccccc5N(C)C4=O)c3)CC2)c1.
What is the InChIKey of [2-[3-[3-[[4-[[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]carbamoyl]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate?
The InChIKey is MQCUZOKHHVFGAK-QLKFWGTOSA-N. The full InChI is InChI=1S/C46H52N8O8/c1-31(55)62-30-41(57)47-21-10-24-61-37-16-9-12-33(26-37)29-54-22-19-35(20-23-54)44(58)49-28-40(56)48-27-32-11-8-15-36(25-32)50-46(60)52-43-45(59)53(2)39-18-7-6-17-38(39)42(51-43)34-13-4-3-5-14-34/h3-9,11-18,25-26,35,43H,10,19-24,27-30H2,1-2H3,(H,47,57)(H,48,56)(H,49,58)(H2,50,52,60)/t43-/m0/s1.
What are the key properties of [2-[3-[3-[[4-[[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]carbamoyl]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate?
[2-[3-[3-[[4-[[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]carbamoyl]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate has a molecular weight of 844.97 g/mol, XLogP of 3.74, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3-[[4-[[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]carbamoyl]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate is sourced from PubChem (CID 10605561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).