[(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

C55H74N12O18S2 — CID 10986059

IUPAC[(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
SMILESCCSC(SCC)[C@H]1CCCN1C(=O)c1cc(OC)c(OCCCC(=O)Nc2cc(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)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C55H74N12O18S2/c1-12-86-55(87-13-2)36-17-14-21-65(36)53(76)35-24-39(79-11)40(25-37(35)67(77)78)80-22-15-18-44(72)57-34-23-38(66(26-34)54-47(84-33(6)71)46(83-32(5)70)45(82-31(4)69)41(85-54)29-81-30(3)68)50(73)60-42-27-64(10)49(59-42)52(75)61-43-28-63(9)48(58-43)51(74)56-19-16-20-62(7)8/h23-28,36,41,45-47,54-55H,12-22,29H2,1-11H3,(H,56,74)(H,57,72)(H,60,73)(H,61,75)/t36-,41-,45-,46-,47-,54+/m1/s1
InChIKeyYOSUPUJLICCSBM-RRGSKGPWSA-N
MW1255.40 g/mol
LogP4.55
Rot. Bonds29

About [(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

[(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 (PubChem CID 10986059) has the molecular formula C55H74N12O18S2 and a molecular weight of 1255.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10986059
Molecular FormulaC55H74N12O18S2
Molecular Weight1255.40 g/mol
Exact Mass1254.47
IUPAC Name[(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
SMILESCCSC(SCC)[C@H]1CCCN1C(=O)c1cc(OC)c(OCCCC(=O)Nc2cc(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)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C55H74N12O18S2/c1-12-86-55(87-13-2)36-17-14-21-65(36)53(76)35-24-39(79-11)40(25-37(35)67(77)78)80-22-15-18-44(72)57-34-23-38(66(26-34)54-47(84-33(6)71)46(83-32(5)70)45(82-31(4)69)41(85-54)29-81-30(3)68)50(73)60-42-27-64(10)49(59-42)52(75)61-43-28-63(9)48(58-43)51(74)56-19-16-20-62(7)8/h23-28,36,41,45-47,54-55H,12-22,29H2,1-11H3,(H,56,74)(H,57,72)(H,60,73)(H,61,75)/t36-,41-,45-,46-,47-,54+/m1/s1
InChIKeyYOSUPUJLICCSBM-RRGSKGPWSA-N
XLogP4.55
TPSA356.55 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds29
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.40
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
methyl 2-[[4-[[4-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]acetate
CID 11982459
[(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-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 10505106
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(5-bromopentoxy)-5-methoxy-2-nitrophenyl]methanone
CID 46901957
2-amino-4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxybenzoic acid;methyl 4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrobenzoate
CID 158637766
4-[[4-[4-(cyclopentanecarbonylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 58089886
2-amino-4-[4-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxybenzoic acid
CID 122551352
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
N-[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide
CID 136861612
[(6aS,8R)-3-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butoxy]-2-methoxy-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] acetate
CID 18714162
[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone
CID 102244894

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCSC(SCC)[C@H]1CCCN1C(=O)c1cc(OC)c(OCCCC(=O)Nc2cc(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)c2)cc1[N+](=O)[O-].
What is the InChIKey of [(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?
The InChIKey is YOSUPUJLICCSBM-RRGSKGPWSA-N. The full InChI is InChI=1S/C55H74N12O18S2/c1-12-86-55(87-13-2)36-17-14-21-65(36)53(76)35-24-39(79-11)40(25-37(35)67(77)78)80-22-15-18-44(72)57-34-23-38(66(26-34)54-47(84-33(6)71)46(83-32(5)70)45(82-31(4)69)41(85-54)29-81-30(3)68)50(73)60-42-27-64(10)49(59-42)52(75)61-43-28-63(9)48(58-43)51(74)56-19-16-20-62(7)8/h23-28,36,41,45-47,54-55H,12-22,29H2,1-11H3,(H,56,74)(H,57,72)(H,60,73)(H,61,75)/t36-,41-,45-,46-,47-,54+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1255.40 g/mol, XLogP of 4.55, 29 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10986059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).