[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[[1-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]carbamoyl]pyrrol-3-yl]amino]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate

C57H70ClN7O17 — CID 171802170

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[[1-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]carbamoyl]pyrrol-3-yl]amino]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)CCCC(=O)Nc2cc(C(=O)Nc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc3)n(C)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C57H70ClN7O17/c1-29(2)48(63-56(75)82-57(8,9)10)54(74)59-30(3)52(72)61-36-19-21-37(22-20-36)62-53(73)42-23-38(27-64(42)11)60-45(70)17-14-18-46(71)65-26-35(25-58)47-40-16-13-12-15-39(40)43(24-41(47)65)80-55-51(79-34(7)69)50(78-33(6)68)49(77-32(5)67)44(81-55)28-76-31(4)66/h12-13,15-16,19-24,27,29-30,35,44,48-51,55H,14,17-18,25-26,28H2,1-11H3,(H,59,74)(H,60,70)(H,61,72)(H,62,73)(H,63,75)/t30-,35+,44+,48-,49-,50-,51+,55+/m0/s1
InChIKeyIPMPCUCYFDQVTQ-QGCPPYSWSA-N
MW1160.67 g/mol
LogP6.36
Rot. Bonds21

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[[1-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]carbamoyl]pyrrol-3-yl]amino]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[[1-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]carbamoyl]pyrrol-3-yl]amino]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 171802170) has the molecular formula C57H70ClN7O17 and a molecular weight of 1160.67 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[[1-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]carbamoyl]pyrrol-3-yl]amino]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[[1-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]carbamoyl]pyrrol-3-yl]amino]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID171802170
Molecular FormulaC57H70ClN7O17
Molecular Weight1160.67 g/mol
Exact Mass1159.45
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[[1-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]carbamoyl]pyrrol-3-yl]amino]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)CCCC(=O)Nc2cc(C(=O)Nc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc3)n(C)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C57H70ClN7O17/c1-29(2)48(63-56(75)82-57(8,9)10)54(74)59-30(3)52(72)61-36-19-21-37(22-20-36)62-53(73)42-23-38(27-64(42)11)60-45(70)17-14-18-46(71)65-26-35(25-58)47-40-16-13-12-15-39(40)43(24-41(47)65)80-55-51(79-34(7)69)50(78-33(6)68)49(77-32(5)67)44(81-55)28-76-31(4)66/h12-13,15-16,19-24,27,29-30,35,44,48-51,55H,14,17-18,25-26,28H2,1-11H3,(H,59,74)(H,60,70)(H,61,72)(H,62,73)(H,63,75)/t30-,35+,44+,48-,49-,50-,51+,55+/m0/s1
InChIKeyIPMPCUCYFDQVTQ-QGCPPYSWSA-N
XLogP6.36
TPSA303.63 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.67
LogP ≤ 56.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[[1-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]carbamoyl]pyrrol-3-yl]amino]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate
CID 137477498
N-(4-aminophenyl)-4-[[5-[(1S)-1-(chloromethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]amino]-1-methylpyrrole-2-carboxamide
CID 171802209
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-3-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]cyclohexa-2,4-dien-1-yl]propanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-6-yl]oxy]oxan-2-yl]methyl acetate
CID 167030775
tert-butyl (1S)-5-[5-[2-(2-azidoethoxy)ethylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 162776578
tert-butyl (4S)-4-[[12-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentan-2-yl]amino]-12-oxododecanoyl]amino]-5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentanoate
CID 132597046
[(2S,3R,4S,5R,6S)-5-acetyloxy-6-[[(1S)-3-[(E)-3-[3-[3-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetyloxy-6-[[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[3-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 165104671
tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamate
CID 101150065
[(2S,3R,4S,5S,6R)-3-acetyloxy-2-[[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-6-ethyl-5-methyloxan-4-yl] acetate;tert-butyl (1S)-1-(chloromethyl)-5-[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carboxylate;(E)-3-[4-[(E)-2-carboxyethenyl]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoic acid
CID 164982255
[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 118254490
[1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 138457960
1-[6-[[(2S)-1-[[(2S)-1-[[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium
CID 140681944
[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] hypoiodite
CID 154977569

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[[1-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]carbamoyl]pyrrol-3-yl]amino]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[[1-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]carbamoyl]pyrrol-3-yl]amino]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate (CID 171802170) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[[1-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]carbamoyl]pyrrol-3-yl]amino]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[[1-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]carbamoyl]pyrrol-3-yl]amino]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[[1-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]carbamoyl]pyrrol-3-yl]amino]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)CCCC(=O)Nc2cc(C(=O)Nc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc3)n(C)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[[1-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]carbamoyl]pyrrol-3-yl]amino]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate?
The InChIKey is IPMPCUCYFDQVTQ-QGCPPYSWSA-N. The full InChI is InChI=1S/C57H70ClN7O17/c1-29(2)48(63-56(75)82-57(8,9)10)54(74)59-30(3)52(72)61-36-19-21-37(22-20-36)62-53(73)42-23-38(27-64(42)11)60-45(70)17-14-18-46(71)65-26-35(25-58)47-40-16-13-12-15-39(40)43(24-41(47)65)80-55-51(79-34(7)69)50(78-33(6)68)49(77-32(5)67)44(81-55)28-76-31(4)66/h12-13,15-16,19-24,27,29-30,35,44,48-51,55H,14,17-18,25-26,28H2,1-11H3,(H,59,74)(H,60,70)(H,61,72)(H,62,73)(H,63,75)/t30-,35+,44+,48-,49-,50-,51+,55+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[[1-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]carbamoyl]pyrrol-3-yl]amino]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[[1-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]carbamoyl]pyrrol-3-yl]amino]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 1160.67 g/mol, XLogP of 6.36, 21 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[[1-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]carbamoyl]pyrrol-3-yl]amino]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 171802170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).