(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoic acid

C45H51N5O9 — CID 86734883

IUPAC(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C45H51N5O9/c1-29(43(54)55)47-40(51)37(23-30-19-21-34(22-20-30)58-27-32-15-9-6-10-16-32)48-42(53)39(28-57-26-31-13-7-5-8-14-31)49-41(52)38(50-44(56)59-45(2,3)4)24-33-25-46-36-18-12-11-17-35(33)36/h5-22,25,29,37-39,46H,23-24,26-28H2,1-4H3,(H,47,51)(H,48,53)(H,49,52)(H,50,56)(H,54,55)/t29-,37+,38+,39-/m1/s1
InChIKeyJJURIMZITFXXJI-QWIDMIAISA-N
MW805.93 g/mol
LogP5.20
Rot. Bonds19

About (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoic acid

(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoic acid (PubChem CID 86734883) has the molecular formula C45H51N5O9 and a molecular weight of 805.93 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoic acid
PubChem CID86734883
Molecular FormulaC45H51N5O9
Molecular Weight805.93 g/mol
Exact Mass805.37
IUPAC Name(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C45H51N5O9/c1-29(43(54)55)47-40(51)37(23-30-19-21-34(22-20-30)58-27-32-15-9-6-10-16-32)48-42(53)39(28-57-26-31-13-7-5-8-14-31)49-41(52)38(50-44(56)59-45(2,3)4)24-33-25-46-36-18-12-11-17-35(33)36/h5-22,25,29,37-39,46H,23-24,26-28H2,1-4H3,(H,47,51)(H,48,53)(H,49,52)(H,50,56)(H,54,55)/t29-,37+,38+,39-/m1/s1
InChIKeyJJURIMZITFXXJI-QWIDMIAISA-N
XLogP5.20
TPSA197.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.93
LogP ≤ 55.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoic acid with MolForge

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Related Compounds

methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate
CID 54340573
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
(2R)-2-[2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 68654328
benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10677350
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 22816227
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 11519908
3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid
CID 70542472
benzyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
CID 14462471
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13391310
tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70060277
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoic acid (CID 86734883) is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoic acid is C[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoic acid?
The InChIKey is JJURIMZITFXXJI-QWIDMIAISA-N. The full InChI is InChI=1S/C45H51N5O9/c1-29(43(54)55)47-40(51)37(23-30-19-21-34(22-20-30)58-27-32-15-9-6-10-16-32)48-42(53)39(28-57-26-31-13-7-5-8-14-31)49-41(52)38(50-44(56)59-45(2,3)4)24-33-25-46-36-18-12-11-17-35(33)36/h5-22,25,29,37-39,46H,23-24,26-28H2,1-4H3,(H,47,51)(H,48,53)(H,49,52)(H,50,56)(H,54,55)/t29-,37+,38+,39-/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoic acid?
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoic acid has a molecular weight of 805.93 g/mol, XLogP of 5.20, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 86734883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).