benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate

C30H39N3O5 — CID 131718329

IUPACbenzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C30H39N3O5/c1-20(2)16-24(32-29(36)38-30(3,4)5)27(34)31-25(28(35)37-19-21-12-8-7-9-13-21)17-22-18-33(6)26-15-11-10-14-23(22)26/h7-15,18,20,24-25H,16-17,19H2,1-6H3,(H,31,34)(H,32,36)/t24-,25+/m0/s1
InChIKeyLHCRUHZPRFUERZ-LOSJGSFVSA-N
MW521.66 g/mol
LogP4.89
Rot. Bonds10

About benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate

benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (PubChem CID 131718329) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
PubChem CID131718329
Molecular FormulaC30H39N3O5
Molecular Weight521.66 g/mol
Exact Mass521.29
IUPAC Namebenzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C30H39N3O5/c1-20(2)16-24(32-29(36)38-30(3,4)5)27(34)31-25(28(35)37-19-21-12-8-7-9-13-21)17-22-18-33(6)26-15-11-10-14-23(22)26/h7-15,18,20,24-25H,16-17,19H2,1-6H3,(H,31,34)(H,32,36)/t24-,25+/m0/s1
InChIKeyLHCRUHZPRFUERZ-LOSJGSFVSA-N
XLogP4.89
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69247683
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513
benzyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
CID 14462471
benzyl (2R)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 124647044
benzyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 125276559
(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118707029
(2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 131719297
benzyl (2R)-3-[1-(2-ethoxy-2-oxoethyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131717763
benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 144572353
(2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126483043
4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid
CID 140785222

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The IUPAC name of benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (CID 131718329) is benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The canonical SMILES for benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The InChIKey is LHCRUHZPRFUERZ-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-20(2)16-24(32-29(36)38-30(3,4)5)27(34)31-25(28(35)37-19-21-12-8-7-9-13-21)17-22-18-33(6)26-15-11-10-14-23(22)26/h7-15,18,20,24-25H,16-17,19H2,1-6H3,(H,31,34)(H,32,36)/t24-,25+/m0/s1.
What are the key properties of benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate has a molecular weight of 521.66 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is sourced from PubChem (CID 131718329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).