prop-2-enyl (6aS)-3-[4-[[2-[[4-[5-[3-(3-aminopropylcarbamoyloxy)propylcarbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C51H64N10O12 — CID 140828314

IUPACprop-2-enyl (6aS)-3-[4-[[2-[[4-[5-[3-(3-aminopropylcarbamoyloxy)propylcarbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cn(C)c(C(=O)Nc4ccc(-c5cc(C(=O)NCCCOC(=O)NCCCN)n(C)c5)cc4)n3)c(OC)cc2C(=O)N2CC(=C)C[C@H]2C1OC1CCCCO1
InChIInChI=1S/C51H64N10O12/c1-6-21-72-51(67)61-37-28-41(40(68-5)27-36(37)48(65)60-29-32(2)25-39(60)49(61)73-44-13-7-8-22-70-44)69-23-9-12-43(62)56-42-31-59(4)45(57-42)47(64)55-35-16-14-33(15-17-35)34-26-38(58(3)30-34)46(63)53-20-11-24-71-50(66)54-19-10-18-52/h6,14-17,26-28,30-31,39,44,49H,1-2,7-13,18-25,29,52H2,3-5H3,(H,53,63)(H,54,66)(H,55,64)(H,56,62)/t39-,44?,49?/m0/s1
InChIKeyXAZDOJXZNFEARS-NMDKAMJMSA-N
MW1009.13 g/mol
LogP5.46
Rot. Bonds22

About prop-2-enyl (6aS)-3-[4-[[2-[[4-[5-[3-(3-aminopropylcarbamoyloxy)propylcarbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6aS)-3-[4-[[2-[[4-[5-[3-(3-aminopropylcarbamoyloxy)propylcarbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 140828314) has the molecular formula C51H64N10O12 and a molecular weight of 1009.13 g/mol. Its IUPAC name is prop-2-enyl (6aS)-3-[4-[[2-[[4-[5-[3-(3-aminopropylcarbamoyloxy)propylcarbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (6aS)-3-[4-[[2-[[4-[5-[3-(3-aminopropylcarbamoyloxy)propylcarbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID140828314
Molecular FormulaC51H64N10O12
Molecular Weight1009.13 g/mol
Exact Mass1008.47
IUPAC Nameprop-2-enyl (6aS)-3-[4-[[2-[[4-[5-[3-(3-aminopropylcarbamoyloxy)propylcarbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cn(C)c(C(=O)Nc4ccc(-c5cc(C(=O)NCCCOC(=O)NCCCN)n(C)c5)cc4)n3)c(OC)cc2C(=O)N2CC(=C)C[C@H]2C1OC1CCCCO1
InChIInChI=1S/C51H64N10O12/c1-6-21-72-51(67)61-37-28-41(40(68-5)27-36(37)48(65)60-29-32(2)25-39(60)49(61)73-44-13-7-8-22-70-44)69-23-9-12-43(62)56-42-31-59(4)45(57-42)47(64)55-35-16-14-33(15-17-35)34-26-38(58(3)30-34)46(63)53-20-11-24-71-50(66)54-19-10-18-52/h6,14-17,26-28,30-31,39,44,49H,1-2,7-13,18-25,29,52H2,3-5H3,(H,53,63)(H,54,66)(H,55,64)(H,56,62)/t39-,44?,49?/m0/s1
InChIKeyXAZDOJXZNFEARS-NMDKAMJMSA-N
XLogP5.46
TPSA261.17 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.13
LogP ≤ 55.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze prop-2-enyl (6aS)-3-[4-[[2-[[4-[5-[3-(3-aminopropylcarbamoyloxy)propylcarbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate with MolForge

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Related Compounds

(6aS)-2-methoxy-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 135351251
prop-2-enyl (6S,6aS)-3-[4-[[5-[3-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]propylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 58945294
prop-2-enyl 2-methoxy-3-[4-[4-[[4-(5-methoxycarbonyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]anilino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 145264102
prop-2-enyl (6aS)-3-[6-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 126640044
4-[4-[[4-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-2-methylpyrrole-1-carboxylic acid
CID 166874592
prop-2-enyl (6aS)-3-[4-[[5-[[4-[5-[(4-acetylphenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 163410913
prop-2-enyl (6aS)-3-[4-[[1-methyl-5-[[4-[1-methyl-5-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-2-(2-trimethylsilylethoxymethoxy)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 171802082
3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 139558670
prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-3-[4-[[1-methyl-5-[[1-methyl-5-[3-(methylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 169275966
prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-3-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 163768611
2-methoxy-3-[4-[[5-[[4-(5-methoxycarbonyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 118045754
(6S,6aS)-2-methoxy-3-[4-[[5-[[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 139558692

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6aS)-3-[4-[[2-[[4-[5-[3-(3-aminopropylcarbamoyloxy)propylcarbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of prop-2-enyl (6aS)-3-[4-[[2-[[4-[5-[3-(3-aminopropylcarbamoyloxy)propylcarbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 140828314) is prop-2-enyl (6aS)-3-[4-[[2-[[4-[5-[3-(3-aminopropylcarbamoyloxy)propylcarbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for prop-2-enyl (6aS)-3-[4-[[2-[[4-[5-[3-(3-aminopropylcarbamoyloxy)propylcarbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for prop-2-enyl (6aS)-3-[4-[[2-[[4-[5-[3-(3-aminopropylcarbamoyloxy)propylcarbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cn(C)c(C(=O)Nc4ccc(-c5cc(C(=O)NCCCOC(=O)NCCCN)n(C)c5)cc4)n3)c(OC)cc2C(=O)N2CC(=C)C[C@H]2C1OC1CCCCO1.
What is the InChIKey of prop-2-enyl (6aS)-3-[4-[[2-[[4-[5-[3-(3-aminopropylcarbamoyloxy)propylcarbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is XAZDOJXZNFEARS-NMDKAMJMSA-N. The full InChI is InChI=1S/C51H64N10O12/c1-6-21-72-51(67)61-37-28-41(40(68-5)27-36(37)48(65)60-29-32(2)25-39(60)49(61)73-44-13-7-8-22-70-44)69-23-9-12-43(62)56-42-31-59(4)45(57-42)47(64)55-35-16-14-33(15-17-35)34-26-38(58(3)30-34)46(63)53-20-11-24-71-50(66)54-19-10-18-52/h6,14-17,26-28,30-31,39,44,49H,1-2,7-13,18-25,29,52H2,3-5H3,(H,53,63)(H,54,66)(H,55,64)(H,56,62)/t39-,44?,49?/m0/s1.
What are the key properties of prop-2-enyl (6aS)-3-[4-[[2-[[4-[5-[3-(3-aminopropylcarbamoyloxy)propylcarbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
prop-2-enyl (6aS)-3-[4-[[2-[[4-[5-[3-(3-aminopropylcarbamoyloxy)propylcarbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1009.13 g/mol, XLogP of 5.46, 22 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (6aS)-3-[4-[[2-[[4-[5-[3-(3-aminopropylcarbamoyloxy)propylcarbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 140828314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).