(2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid

C24H33N3O7 — CID 131719297

IUPAC(2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
SMILESCOC(=O)n1cc(C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)O)c2ccccc21
InChIInChI=1S/C24H33N3O7/c1-14(2)11-17(26-22(31)34-24(3,4)5)20(28)25-18(21(29)30)12-15-13-27(23(32)33-6)19-10-8-7-9-16(15)19/h7-10,13-14,17-18H,11-12H2,1-6H3,(H,25,28)(H,26,31)(H,29,30)/t17-,18+/m0/s1
InChIKeyOLNPZXPROZXJJR-ZWKOTPCHSA-N
MW475.54 g/mol
LogP3.31
Rot. Bonds8

About (2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid

(2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid (PubChem CID 131719297) has the molecular formula C24H33N3O7 and a molecular weight of 475.54 g/mol. Its IUPAC name is (2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
PubChem CID131719297
Molecular FormulaC24H33N3O7
Molecular Weight475.54 g/mol
Exact Mass475.23
IUPAC Name(2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
SMILESCOC(=O)n1cc(C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)O)c2ccccc21
InChIInChI=1S/C24H33N3O7/c1-14(2)11-17(26-22(31)34-24(3,4)5)20(28)25-18(21(29)30)12-15-13-27(23(32)33-6)19-10-8-7-9-16(15)19/h7-10,13-14,17-18H,11-12H2,1-6H3,(H,25,28)(H,26,31)(H,29,30)/t17-,18+/m0/s1
InChIKeyOLNPZXPROZXJJR-ZWKOTPCHSA-N
XLogP3.31
TPSA135.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(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
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 165116982
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513
tert-butyl 3-[(2S)-3-(benzylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 10794204
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 131718329
(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 118912920
tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 167524860
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid
CID 71490094

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid (CID 131719297) is (2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid is COC(=O)n1cc(C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)O)c2ccccc21.
What is the InChIKey of (2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid?
The InChIKey is OLNPZXPROZXJJR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H33N3O7/c1-14(2)11-17(26-22(31)34-24(3,4)5)20(28)25-18(21(29)30)12-15-13-27(23(32)33-6)19-10-8-7-9-16(15)19/h7-10,13-14,17-18H,11-12H2,1-6H3,(H,25,28)(H,26,31)(H,29,30)/t17-,18+/m0/s1.
What are the key properties of (2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid?
(2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid has a molecular weight of 475.54 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 131719297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).