(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[2-[[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropan-2-yl]amino]pentanoic acid

C57H55ClN12O9S2 — CID 137263866

IUPAC(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[2-[[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropan-2-yl]amino]pentanoic acid
SMILESCC(C)(CSSCCOC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1)NCCC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
InChIInChI=1S/C57H55ClN12O9S2/c1-57(2,62-19-7-12-42(54(75)76)67-50(71)31-13-15-35(16-14-31)60-27-37-28-61-49-48(63-37)52(73)69-55(59)68-49)30-81-80-21-20-78-56(77)79-46-25-45-47(39-10-5-4-9-38(39)46)34(26-58)29-70(45)53(74)44-24-33-22-36(17-18-41(33)66-44)64-51(72)43-23-32-8-3-6-11-40(32)65-43/h3-6,8-11,13-18,22-25,28,34,42,60,62,65-66H,7,12,19-21,26-27,29-30H2,1-2H3,(H,64,72)(H,67,71)(H,75,76)(H3,59,61,68,69,73)/t34?,42-/m1/s1
InChIKeyAPXLEMJTCDWFIX-UYRSHRBZSA-N
MW1151.73 g/mol
LogP9.19
Rot. Bonds22

About (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[2-[[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropan-2-yl]amino]pentanoic acid

(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[2-[[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropan-2-yl]amino]pentanoic acid (PubChem CID 137263866) has the molecular formula C57H55ClN12O9S2 and a molecular weight of 1151.73 g/mol. Its IUPAC name is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[2-[[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropan-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[2-[[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropan-2-yl]amino]pentanoic acid
PubChem CID137263866
Molecular FormulaC57H55ClN12O9S2
Molecular Weight1151.73 g/mol
Exact Mass1150.33
IUPAC Name(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[2-[[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropan-2-yl]amino]pentanoic acid
SMILESCC(C)(CSSCCOC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1)NCCC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
InChIInChI=1S/C57H55ClN12O9S2/c1-57(2,62-19-7-12-42(54(75)76)67-50(71)31-13-15-35(16-14-31)60-27-37-28-61-49-48(63-37)52(73)69-55(59)68-49)30-81-80-21-20-78-56(77)79-46-25-45-47(39-10-5-4-9-38(39)46)34(26-58)29-70(45)53(74)44-24-33-22-36(17-18-41(33)66-44)64-51(72)43-23-32-8-3-6-11-40(32)65-43/h3-6,8-11,13-18,22-25,28,34,42,60,62,65-66H,7,12,19-21,26-27,29-30H2,1-2H3,(H,64,72)(H,67,71)(H,75,76)(H3,59,61,68,69,73)/t34?,42-/m1/s1
InChIKeyAPXLEMJTCDWFIX-UYRSHRBZSA-N
XLogP9.19
TPSA304.53 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001151.73
LogP ≤ 59.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[2-[[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropan-2-yl]amino]pentanoic acid with MolForge

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Related Compounds

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[1-carboxy-2-[[3-[[2-[[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-7-[[[2-[carboxymethyl(ethyl)amino]acetyl]amino]methyl]-5,8-dioxooctanoic acid
CID 158250409
(2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[(2E)-2-[[2-[[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamoylhydrazinylidene]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 122456228
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[2-[[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 122454974
[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methylcarbamate
CID 10555418
(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;[1-(chloromethyl)-3-[5-[2-[5-[[(2S,7Z)-7-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylhydrazinylidene]-4-oxo-2-propan-2-yloctanoyl]amino]-1H-indol-2-yl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 172971349
N-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 155178479
N-[2-[(1S)-5-aminooxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 143806643
tert-butyl N-[[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]carbamate
CID 24755111
(2R,5S)-5-[[(2R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxo-2-[(3-oxopentyldisulfanyl)methyl]heptanedioic acid;carbon dioxide;[1-(chloromethyl)-3-[5-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 176536367
[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate
CID 118641873
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[2-[[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropan-2-yl]amino]pentanoic acid?
The IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[2-[[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropan-2-yl]amino]pentanoic acid (CID 137263866) is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[2-[[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropan-2-yl]amino]pentanoic acid.
What is the SMILES notation for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[2-[[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropan-2-yl]amino]pentanoic acid?
The canonical SMILES for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[2-[[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropan-2-yl]amino]pentanoic acid is CC(C)(CSSCCOC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1)NCCC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[2-[[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropan-2-yl]amino]pentanoic acid?
The InChIKey is APXLEMJTCDWFIX-UYRSHRBZSA-N. The full InChI is InChI=1S/C57H55ClN12O9S2/c1-57(2,62-19-7-12-42(54(75)76)67-50(71)31-13-15-35(16-14-31)60-27-37-28-61-49-48(63-37)52(73)69-55(59)68-49)30-81-80-21-20-78-56(77)79-46-25-45-47(39-10-5-4-9-38(39)46)34(26-58)29-70(45)53(74)44-24-33-22-36(17-18-41(33)66-44)64-51(72)43-23-32-8-3-6-11-40(32)65-43/h3-6,8-11,13-18,22-25,28,34,42,60,62,65-66H,7,12,19-21,26-27,29-30H2,1-2H3,(H,64,72)(H,67,71)(H,75,76)(H3,59,61,68,69,73)/t34?,42-/m1/s1.
What are the key properties of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[2-[[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropan-2-yl]amino]pentanoic acid?
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[2-[[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropan-2-yl]amino]pentanoic acid has a molecular weight of 1151.73 g/mol, XLogP of 9.19, 22 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[2-[[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropan-2-yl]amino]pentanoic acid is sourced from PubChem (CID 137263866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).