methyl 4-[[3-[[2,4-dioxo-1,5-bis[2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoate

C33H39N7O9S2 — CID 19070815

IUPACmethyl 4-[[3-[[2,4-dioxo-1,5-bis[2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoate
SMILESCOC(=O)CCCNC(=O)OCc1cccc(NC(=O)NC2C(=O)N(CC(=O)C3NCCS3)c3ccccc3N(CC(=O)C3NCCS3)C2=O)c1
InChIInChI=1S/C33H39N7O9S2/c1-48-26(43)10-5-11-36-33(47)49-19-20-6-4-7-21(16-20)37-32(46)38-27-30(44)39(17-24(41)28-34-12-14-50-28)22-8-2-3-9-23(22)40(31(27)45)18-25(42)29-35-13-15-51-29/h2-4,6-9,16,27-29,34-35H,5,10-15,17-19H2,1H3,(H,36,47)(H2,37,38,46)
InChIKeyRJYBXXFPOPIHEQ-UHFFFAOYSA-N
MW741.85 g/mol
LogP1.20
Rot. Bonds14

About methyl 4-[[3-[[2,4-dioxo-1,5-bis[2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoate

methyl 4-[[3-[[2,4-dioxo-1,5-bis[2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoate (PubChem CID 19070815) has the molecular formula C33H39N7O9S2 and a molecular weight of 741.85 g/mol. Its IUPAC name is methyl 4-[[3-[[2,4-dioxo-1,5-bis[2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[3-[[2,4-dioxo-1,5-bis[2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoate
PubChem CID19070815
Molecular FormulaC33H39N7O9S2
Molecular Weight741.85 g/mol
Exact Mass741.23
IUPAC Namemethyl 4-[[3-[[2,4-dioxo-1,5-bis[2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoate
SMILESCOC(=O)CCCNC(=O)OCc1cccc(NC(=O)NC2C(=O)N(CC(=O)C3NCCS3)c3ccccc3N(CC(=O)C3NCCS3)C2=O)c1
InChIInChI=1S/C33H39N7O9S2/c1-48-26(43)10-5-11-36-33(47)49-19-20-6-4-7-21(16-20)37-32(46)38-27-30(44)39(17-24(41)28-34-12-14-50-28)22-8-2-3-9-23(22)40(31(27)45)18-25(42)29-35-13-15-51-29/h2-4,6-9,16,27-29,34-35H,5,10-15,17-19H2,1H3,(H,36,47)(H2,37,38,46)
InChIKeyRJYBXXFPOPIHEQ-UHFFFAOYSA-N
XLogP1.20
TPSA204.58 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.85
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-[[3-[[2,4-dioxo-1,5-bis[2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoate with MolForge

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Related Compounds

2-[5-(carboxymethyl)-3-[[3-[(4-methoxy-4-oxobutyl)carbamoyloxymethyl]phenyl]carbamoylamino]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetic acid
CID 54418869
[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
methyl 2-[3-[[1,5-bis(2-cyclopropyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetate
CID 57174346
[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
4-[[3-[[1,5-bis[1-(1H-imidazol-2-yl)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoyl benzoate
CID 54052394
[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
methyl 4-[(3-isocyanatophenyl)methoxycarbonylamino]butanoate
CID 19070806
ethyl 4-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenoxy]butanoate
CID 10818141
benzyl N-[4-oxo-4-[3-(piperidine-1-carbonyl)anilino]butyl]carbamate
CID 55892585
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
[3-(methylcarbamoylamino)phenyl]methyl N-methylcarbamate
CID 134123018
methyl 2-[4-benzyl-2,5-dioxo-3-[5-(phenylmethoxycarbonylamino)pentyl]-3H-1,4-benzodiazepin-1-yl]acetate
CID 11284360

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[2,4-dioxo-1,5-bis[2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoate?
The IUPAC name of methyl 4-[[3-[[2,4-dioxo-1,5-bis[2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoate (CID 19070815) is methyl 4-[[3-[[2,4-dioxo-1,5-bis[2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoate.
What is the SMILES notation for methyl 4-[[3-[[2,4-dioxo-1,5-bis[2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoate?
The canonical SMILES for methyl 4-[[3-[[2,4-dioxo-1,5-bis[2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoate is COC(=O)CCCNC(=O)OCc1cccc(NC(=O)NC2C(=O)N(CC(=O)C3NCCS3)c3ccccc3N(CC(=O)C3NCCS3)C2=O)c1.
What is the InChIKey of methyl 4-[[3-[[2,4-dioxo-1,5-bis[2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoate?
The InChIKey is RJYBXXFPOPIHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O9S2/c1-48-26(43)10-5-11-36-33(47)49-19-20-6-4-7-21(16-20)37-32(46)38-27-30(44)39(17-24(41)28-34-12-14-50-28)22-8-2-3-9-23(22)40(31(27)45)18-25(42)29-35-13-15-51-29/h2-4,6-9,16,27-29,34-35H,5,10-15,17-19H2,1H3,(H,36,47)(H2,37,38,46).
What are the key properties of methyl 4-[[3-[[2,4-dioxo-1,5-bis[2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoate?
methyl 4-[[3-[[2,4-dioxo-1,5-bis[2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoate has a molecular weight of 741.85 g/mol, XLogP of 1.20, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[2,4-dioxo-1,5-bis[2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoate is sourced from PubChem (CID 19070815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).