tert-butyl 3-[(2S)-2-[[4-[2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate

C52H54N6O8 — CID 91465021

IUPACtert-butyl 3-[(2S)-2-[[4-[2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(C=Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cn(C(=O)OC(C)(C)C)c5ccccc45)cc3)cc2)c2ccccc21
InChIInChI=1S/C52H54N6O8/c1-51(2,3)65-49(63)57-31-39(37-13-7-9-15-41(37)57)47(61)55-29-11-17-43(55)45(59)53-35-25-21-33(22-26-35)19-20-34-23-27-36(28-24-34)54-46(60)44-18-12-30-56(44)48(62)40-32-58(50(64)66-52(4,5)6)42-16-10-8-14-38(40)42/h7-10,13-16,19-28,31-32,43-44H,11-12,17-18,29-30H2,1-6H3,(H,53,59)(H,54,60)/t43-,44-/m0/s1
InChIKeyKLFVMSVEECJSPU-CXNSMIOJSA-N
MW891.04 g/mol
LogP9.82
Rot. Bonds8

About tert-butyl 3-[(2S)-2-[[4-[2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate

tert-butyl 3-[(2S)-2-[[4-[2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate (PubChem CID 91465021) has the molecular formula C52H54N6O8 and a molecular weight of 891.04 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-[[4-[2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-2-[[4-[2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate
PubChem CID91465021
Molecular FormulaC52H54N6O8
Molecular Weight891.04 g/mol
Exact Mass890.40
IUPAC Nametert-butyl 3-[(2S)-2-[[4-[2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(C=Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cn(C(=O)OC(C)(C)C)c5ccccc45)cc3)cc2)c2ccccc21
InChIInChI=1S/C52H54N6O8/c1-51(2,3)65-49(63)57-31-39(37-13-7-9-15-41(37)57)47(61)55-29-11-17-43(55)45(59)53-35-25-21-33(22-26-35)19-20-34-23-27-36(28-24-34)54-46(60)44-18-12-30-56(44)48(62)40-32-58(50(64)66-52(4,5)6)42-16-10-8-14-38(40)42/h7-10,13-16,19-28,31-32,43-44H,11-12,17-18,29-30H2,1-6H3,(H,53,59)(H,54,60)/t43-,44-/m0/s1
InChIKeyKLFVMSVEECJSPU-CXNSMIOJSA-N
XLogP9.82
TPSA161.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.04
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(2S)-2-[[4-[2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate with MolForge

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Related Compounds

GR 94800
CID 5487475
Spantide I
CID 25079075
[D-Arg1,D-Phe5,D-Trp7,9,Leu11]-substance P
CID 25091011
Bz-Ala-Ala-Trp-Phe-Pro-Pro-Nle-NH2
CID 44302816
Me-D-Phe-D-Trp(Bu)(Bu)-Phe-D-Trp(Bu)(Bu)-Leu-NH2
CID 145953375
2-(3-Acetyl-indol-1-yl)-N-[2-(1H-indol-3-yl)-ethyl]-acetamide
CID 1095440
2-(3-benzoyl-1H-indol-1-yl)-N-(4-methylphenyl)acetamide
CID 3650081
4-{3-[4-(1-Methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-indol-1-yl}-piperidine-1-carboxylic acid tert-butyl ester
CID 10864309
3-[1-(1-Benzyl-pyrrolidin-3-yl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-pyrrole-2,5-dione
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substance P (4-11), Pro(4)-Trp-(7,9,10)-Phe(11)-
CID 16131296
Substance P, phe(5)-trp(7,9)-leu(11)-
CID 25077998
(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768776

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-[[4-[2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S)-2-[[4-[2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate (CID 91465021) is tert-butyl 3-[(2S)-2-[[4-[2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-2-[[4-[2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-2-[[4-[2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(C=Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cn(C(=O)OC(C)(C)C)c5ccccc45)cc3)cc2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[(2S)-2-[[4-[2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate?
The InChIKey is KLFVMSVEECJSPU-CXNSMIOJSA-N. The full InChI is InChI=1S/C52H54N6O8/c1-51(2,3)65-49(63)57-31-39(37-13-7-9-15-41(37)57)47(61)55-29-11-17-43(55)45(59)53-35-25-21-33(22-26-35)19-20-34-23-27-36(28-24-34)54-46(60)44-18-12-30-56(44)48(62)40-32-58(50(64)66-52(4,5)6)42-16-10-8-14-38(40)42/h7-10,13-16,19-28,31-32,43-44H,11-12,17-18,29-30H2,1-6H3,(H,53,59)(H,54,60)/t43-,44-/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-2-[[4-[2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate?
tert-butyl 3-[(2S)-2-[[4-[2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate has a molecular weight of 891.04 g/mol, XLogP of 9.82, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-2-[[4-[2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate is sourced from PubChem (CID 91465021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).