benzyl 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-3-(3H-pyrrol-5-yl)propanoyl]amino]propanoate;benzyl 3-(1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C69H70F3N7O10 — CID 90971676

IUPACbenzyl 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-3-(3H-pyrrol-5-yl)propanoyl]amino]propanoate;benzyl 3-(1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.CC(CC1=CCC=N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.O=C(OCc1ccccc1)C(Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)F
InChIInChI=1S/C26H27N3O3.C23H26N2O4.C20H17F3N2O3/c1-18(14-21-10-7-13-27-21)25(30)29-24(26(31)32-17-19-8-3-2-4-9-19)15-20-16-28-23-12-6-5-11-22(20)23;1-23(2,3)29-22(27)25-20(21(26)28-15-16-9-5-4-6-10-16)13-17-14-24-19-12-8-7-11-18(17)19;21-20(22,23)19(27)25-17(18(26)28-12-13-6-2-1-3-7-13)10-14-11-24-16-9-5-4-8-15(14)16/h2-6,8-13,16,18,24,28H,7,14-15,17H2,1H3,(H,29,30);4-12,14,20,24H,13,15H2,1-3H3,(H,25,27);1-9,11,17,24H,10,12H2,(H,25,27)/t18?,24-;;/m0../s1
InChIKeyHIRZLSAOQRMOCX-RQPQIBMQSA-N
MW1214.35 g/mol
LogP12.17
Rot. Bonds21

About benzyl 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-3-(3H-pyrrol-5-yl)propanoyl]amino]propanoate;benzyl 3-(1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

benzyl 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-3-(3H-pyrrol-5-yl)propanoyl]amino]propanoate;benzyl 3-(1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 90971676) has the molecular formula C69H70F3N7O10 and a molecular weight of 1214.35 g/mol. Its IUPAC name is benzyl 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-3-(3H-pyrrol-5-yl)propanoyl]amino]propanoate;benzyl 3-(1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-3-(3H-pyrrol-5-yl)propanoyl]amino]propanoate;benzyl 3-(1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID90971676
Molecular FormulaC69H70F3N7O10
Molecular Weight1214.35 g/mol
Exact Mass1213.51
IUPAC Namebenzyl 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-3-(3H-pyrrol-5-yl)propanoyl]amino]propanoate;benzyl 3-(1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.CC(CC1=CCC=N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.O=C(OCc1ccccc1)C(Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)F
InChIInChI=1S/C26H27N3O3.C23H26N2O4.C20H17F3N2O3/c1-18(14-21-10-7-13-27-21)25(30)29-24(26(31)32-17-19-8-3-2-4-9-19)15-20-16-28-23-12-6-5-11-22(20)23;1-23(2,3)29-22(27)25-20(21(26)28-15-16-9-5-4-6-10-16)13-17-14-24-19-12-8-7-11-18(17)19;21-20(22,23)19(27)25-17(18(26)28-12-13-6-2-1-3-7-13)10-14-11-24-16-9-5-4-8-15(14)16/h2-6,8-13,16,18,24,28H,7,14-15,17H2,1H3,(H,29,30);4-12,14,20,24H,13,15H2,1-3H3,(H,25,27);1-9,11,17,24H,10,12H2,(H,25,27)/t18?,24-;;/m0../s1
InChIKeyHIRZLSAOQRMOCX-RQPQIBMQSA-N
XLogP12.17
TPSA235.16 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001214.35
LogP ≤ 512.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-3-(3H-pyrrol-5-yl)propanoyl]amino]propanoate;benzyl 3-(1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate with MolForge

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Related Compounds

L-732,138
CID 132837
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 16737292
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]acetyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 16737294
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 16737629
H-Tyr-D-Ala-Gly Phe-Pro-Leu-Trp-O-3,5-Bzl(CF3)2
CID 24768351
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]hexanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 24768357
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-N-methyl-3-phenylpropanamido]hexanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 24768358
(2R,3S,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)-L-tryptophanyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
CID 460215
H-Tyr-D-Ala-Gly-Phe-Pro-Leu-Trp-O-Bzl
CID 24768352
Boc-trp-obzl
CID 10318477
2-Acetylamino-3-(1H-indol-3-yl)-propionic acid 3,5-dimethyl-benzyl ester
CID 10473960
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 16735704

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-3-(3H-pyrrol-5-yl)propanoyl]amino]propanoate;benzyl 3-(1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of benzyl 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-3-(3H-pyrrol-5-yl)propanoyl]amino]propanoate;benzyl 3-(1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 90971676) is benzyl 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-3-(3H-pyrrol-5-yl)propanoyl]amino]propanoate;benzyl 3-(1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for benzyl 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-3-(3H-pyrrol-5-yl)propanoyl]amino]propanoate;benzyl 3-(1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for benzyl 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-3-(3H-pyrrol-5-yl)propanoyl]amino]propanoate;benzyl 3-(1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.CC(CC1=CCC=N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.O=C(OCc1ccccc1)C(Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)F.
What is the InChIKey of benzyl 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-3-(3H-pyrrol-5-yl)propanoyl]amino]propanoate;benzyl 3-(1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is HIRZLSAOQRMOCX-RQPQIBMQSA-N. The full InChI is InChI=1S/C26H27N3O3.C23H26N2O4.C20H17F3N2O3/c1-18(14-21-10-7-13-27-21)25(30)29-24(26(31)32-17-19-8-3-2-4-9-19)15-20-16-28-23-12-6-5-11-22(20)23;1-23(2,3)29-22(27)25-20(21(26)28-15-16-9-5-4-6-10-16)13-17-14-24-19-12-8-7-11-18(17)19;21-20(22,23)19(27)25-17(18(26)28-12-13-6-2-1-3-7-13)10-14-11-24-16-9-5-4-8-15(14)16/h2-6,8-13,16,18,24,28H,7,14-15,17H2,1H3,(H,29,30);4-12,14,20,24H,13,15H2,1-3H3,(H,25,27);1-9,11,17,24H,10,12H2,(H,25,27)/t18?,24-;;/m0../s1.
What are the key properties of benzyl 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-3-(3H-pyrrol-5-yl)propanoyl]amino]propanoate;benzyl 3-(1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
benzyl 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-3-(3H-pyrrol-5-yl)propanoyl]amino]propanoate;benzyl 3-(1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 1214.35 g/mol, XLogP of 12.17, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-3-(3H-pyrrol-5-yl)propanoyl]amino]propanoate;benzyl 3-(1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 90971676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).