methyl 4-[3-[(2S)-3-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1-pyridin-2-ylindol-2-yl]benzoate

C44H46N6O8 — CID 146162774

IUPACmethyl 4-[3-[(2S)-3-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1-pyridin-2-ylindol-2-yl]benzoate
SMILESCCOC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c(-c2ccc(C(=O)OC)cc2)n(-c2ccccn2)c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H46N6O8/c1-6-57-38(51)26-47-40(52)34(23-29-25-46-33-15-9-7-13-30(29)33)48-41(53)35(49-43(55)58-44(2,3)4)24-32-31-14-8-10-16-36(31)50(37-17-11-12-22-45-37)39(32)27-18-20-28(21-19-27)42(54)56-5/h7-22,25,34-35,46H,6,23-24,26H2,1-5H3,(H,47,52)(H,48,53)(H,49,55)/t34-,35-/m0/s1
InChIKeyZKLWBMJCMRQGCQ-PXLJZGITSA-N
MW786.89 g/mol
LogP5.80
Rot. Bonds14

About methyl 4-[3-[(2S)-3-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1-pyridin-2-ylindol-2-yl]benzoate

methyl 4-[3-[(2S)-3-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1-pyridin-2-ylindol-2-yl]benzoate (PubChem CID 146162774) has the molecular formula C44H46N6O8 and a molecular weight of 786.89 g/mol. Its IUPAC name is methyl 4-[3-[(2S)-3-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1-pyridin-2-ylindol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(2S)-3-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1-pyridin-2-ylindol-2-yl]benzoate
PubChem CID146162774
Molecular FormulaC44H46N6O8
Molecular Weight786.89 g/mol
Exact Mass786.34
IUPAC Namemethyl 4-[3-[(2S)-3-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1-pyridin-2-ylindol-2-yl]benzoate
SMILESCCOC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c(-c2ccc(C(=O)OC)cc2)n(-c2ccccn2)c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H46N6O8/c1-6-57-38(51)26-47-40(52)34(23-29-25-46-33-15-9-7-13-30(29)33)48-41(53)35(49-43(55)58-44(2,3)4)24-32-31-14-8-10-16-36(31)50(37-17-11-12-22-45-37)39(32)27-18-20-28(21-19-27)42(54)56-5/h7-22,25,34-35,46H,6,23-24,26H2,1-5H3,(H,47,52)(H,48,53)(H,49,55)/t34-,35-/m0/s1
InChIKeyZKLWBMJCMRQGCQ-PXLJZGITSA-N
XLogP5.80
TPSA182.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.89
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indole_3yl_alk_B(1)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 4-[3-[(2S)-3-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1-pyridin-2-ylindol-2-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[(2S,5S)-2-(6-amino-3-pyridinyl)-5-methylmorpholin-4-yl]butyl]-1H-indole-2-carboxamide
CID 155195496
N-[4-[2-[(2S,5S)-2-(6-amino-3-pyridinyl)-5-methylmorpholin-4-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide
CID 155202852
Cbz-His-Phe-Ser(Bn)-Trp-D-Ala-NH2
CID 10748195
Cbz-His-D-Phe-Ser(Bn)-Trp-D-Ala-NH2
CID 10748196
[(R)-1-((R)-1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-3-phenyl-propylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 44302955
[(R)-1-(1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-3-carbamoyl-propylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 44303010
[(R)-1-(1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-2-cyclohexyl-ethylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 44303417
benzyl (2S)-1-[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]-5-benzoylpyrrolidine-2-carboxylate
CID 44303900
(S)-6-Amino-2-((R)-3-(1H-indol-3-yl)-2-{[4-(4-methyl-benzoyl)-piperazine-1-carbonyl]-amino}-propionylamino)-hexanoic acid tert-butyl ester
CID 44325411
benzyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-2-(1H-indol-3-yl)acetate
CID 46228608
[(R)-1-(1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-ethylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 73351841
N-[4-[(2R,5S)-2-(6-amino-3-pyridinyl)-5-methylmorpholin-4-yl]butyl]-1H-indole-2-carboxamide
CID 155195444

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2S)-3-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1-pyridin-2-ylindol-2-yl]benzoate?
The IUPAC name of methyl 4-[3-[(2S)-3-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1-pyridin-2-ylindol-2-yl]benzoate (CID 146162774) is methyl 4-[3-[(2S)-3-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1-pyridin-2-ylindol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(2S)-3-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1-pyridin-2-ylindol-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(2S)-3-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1-pyridin-2-ylindol-2-yl]benzoate is CCOC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c(-c2ccc(C(=O)OC)cc2)n(-c2ccccn2)c2ccccc12)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[3-[(2S)-3-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1-pyridin-2-ylindol-2-yl]benzoate?
The InChIKey is ZKLWBMJCMRQGCQ-PXLJZGITSA-N. The full InChI is InChI=1S/C44H46N6O8/c1-6-57-38(51)26-47-40(52)34(23-29-25-46-33-15-9-7-13-30(29)33)48-41(53)35(49-43(55)58-44(2,3)4)24-32-31-14-8-10-16-36(31)50(37-17-11-12-22-45-37)39(32)27-18-20-28(21-19-27)42(54)56-5/h7-22,25,34-35,46H,6,23-24,26H2,1-5H3,(H,47,52)(H,48,53)(H,49,55)/t34-,35-/m0/s1.
What are the key properties of methyl 4-[3-[(2S)-3-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1-pyridin-2-ylindol-2-yl]benzoate?
methyl 4-[3-[(2S)-3-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1-pyridin-2-ylindol-2-yl]benzoate has a molecular weight of 786.89 g/mol, XLogP of 5.80, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(2S)-3-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1-pyridin-2-ylindol-2-yl]benzoate is sourced from PubChem (CID 146162774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).