[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate

C51H64N12O16 — CID 10920256

IUPAC[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3cn(C)c(C(=O)Nc4cn(C)c(C(=O)NCCCN(C)C)n4)n3)n([C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c1)N=C[C@H]1CCCN1C2=O
InChIInChI=1S/C51H64N12O16/c1-27(64)75-26-38-42(76-28(2)65)43(77-29(3)66)44(78-30(4)67)51(79-38)63-23-31(54-41(68)14-11-18-74-37-21-34-33(20-36(37)73-9)50(72)62-17-10-13-32(62)22-53-34)19-35(63)47(69)57-39-24-61(8)46(56-39)49(71)58-40-25-60(7)45(55-40)48(70)52-15-12-16-59(5)6/h19-25,32,38,42-44,51H,10-18,26H2,1-9H3,(H,52,70)(H,54,68)(H,57,69)(H,58,71)/t32-,38-,42-,43-,44-,51+/m1/s1
InChIKeyUDPIPRLFJAGEJN-UUQSANNDSA-N
MW1101.14 g/mol
LogP2.52
Rot. Bonds22

About [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 10920256) has the molecular formula C51H64N12O16 and a molecular weight of 1101.14 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate
PubChem CID10920256
Molecular FormulaC51H64N12O16
Molecular Weight1101.14 g/mol
Exact Mass1100.46
IUPAC Name[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3cn(C)c(C(=O)Nc4cn(C)c(C(=O)NCCCN(C)C)n4)n3)n([C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c1)N=C[C@H]1CCCN1C2=O
InChIInChI=1S/C51H64N12O16/c1-27(64)75-26-38-42(76-28(2)65)43(77-29(3)66)44(78-30(4)67)51(79-38)63-23-31(54-41(68)14-11-18-74-37-21-34-33(20-36(37)73-9)50(72)62-17-10-13-32(62)22-53-34)19-35(63)47(69)57-39-24-61(8)46(56-39)49(71)58-40-25-60(7)45(55-40)48(70)52-15-12-16-59(5)6/h19-25,32,38,42-44,51H,10-18,26H2,1-9H3,(H,52,70)(H,54,68)(H,57,69)(H,58,71)/t32-,38-,42-,43-,44-,51+/m1/s1
InChIKeyUDPIPRLFJAGEJN-UUQSANNDSA-N
XLogP2.52
TPSA325.77 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.14
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carbonyl]amino]-2-[3-(dimethylamino)propylcarbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate
CID 101263461
4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrol-3-yl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2-carboxamide
CID 101263459
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[4-[4-[(2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate
CID 10986059
ethane;(5-methoxycarbonyl-1-methylpyrrol-3-yl) 5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-3H-1,3-azaphosphole-2-carboxylate
CID 143434528
N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide
CID 153489245
methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 126639937
S-[3-[[4-[[4-[[4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]propyl] ethanethioate
CID 59440158
ethyl 2-[[4-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 71817540
4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide
CID 158240406
methyl 4-[[5-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 154659619
N-[1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-5-yl]-(2-methoxyethoxy)phosphonamidic acid
CID 170261313
methyl 4-[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 71606245

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate (CID 10920256) is [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3cn(C)c(C(=O)Nc4cn(C)c(C(=O)NCCCN(C)C)n4)n3)n([C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c1)N=C[C@H]1CCCN1C2=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is UDPIPRLFJAGEJN-UUQSANNDSA-N. The full InChI is InChI=1S/C51H64N12O16/c1-27(64)75-26-38-42(76-28(2)65)43(77-29(3)66)44(78-30(4)67)51(79-38)63-23-31(54-41(68)14-11-18-74-37-21-34-33(20-36(37)73-9)50(72)62-17-10-13-32(62)22-53-34)19-35(63)47(69)57-39-24-61(8)46(56-39)49(71)58-40-25-60(7)45(55-40)48(70)52-15-12-16-59(5)6/h19-25,32,38,42-44,51H,10-18,26H2,1-9H3,(H,52,70)(H,54,68)(H,57,69)(H,58,71)/t32-,38-,42-,43-,44-,51+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 1101.14 g/mol, XLogP of 2.52, 22 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10920256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).