(2S)-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid

C36H52N4O8 — CID 68910910

IUPAC(2S)-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
SMILESCC(C)(C)C[C@H](NC(=O)[C@@H](CC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccc(NC(=O)OC(C)(C)C)c1)C(=O)O
InChIInChI=1S/C36H52N4O8/c1-34(2,3)20-27(39-30(42)28(21-35(4,5)6)40-32(45)47-22-23-14-11-10-12-15-23)29(41)38-26(31(43)44)19-24-16-13-17-25(18-24)37-33(46)48-36(7,8)9/h10-18,26-28H,19-22H2,1-9H3,(H,37,46)(H,38,41)(H,39,42)(H,40,45)(H,43,44)/t26-,27-,28+/m0/s1
InChIKeyZAJXRCBXNRMZFH-HZFUHODCSA-N
MW668.83 g/mol
LogP5.80
Rot. Bonds13

About (2S)-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid

(2S)-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid (PubChem CID 68910910) has the molecular formula C36H52N4O8 and a molecular weight of 668.83 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
PubChem CID68910910
Molecular FormulaC36H52N4O8
Molecular Weight668.83 g/mol
Exact Mass668.38
IUPAC Name(2S)-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
SMILESCC(C)(C)C[C@H](NC(=O)[C@@H](CC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccc(NC(=O)OC(C)(C)C)c1)C(=O)O
InChIInChI=1S/C36H52N4O8/c1-34(2,3)20-27(39-30(42)28(21-35(4,5)6)40-32(45)47-22-23-14-11-10-12-15-23)29(41)38-26(31(43)44)19-24-16-13-17-25(18-24)37-33(46)48-36(7,8)9/h10-18,26-28H,19-22H2,1-9H3,(H,37,46)(H,38,41)(H,39,42)(H,40,45)(H,43,44)/t26-,27-,28+/m0/s1
InChIKeyZAJXRCBXNRMZFH-HZFUHODCSA-N
XLogP5.80
TPSA172.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 55.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid with MolForge

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Related Compounds

benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoic acid
CID 70038207
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxycarbonylamino]hexanoic acid
CID 138585730
(2S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156754578
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 59709908
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
methyl (2S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 67381463
3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 20674470
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54362384
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid (CID 68910910) is (2S)-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid is CC(C)(C)C[C@H](NC(=O)[C@@H](CC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccc(NC(=O)OC(C)(C)C)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid?
The InChIKey is ZAJXRCBXNRMZFH-HZFUHODCSA-N. The full InChI is InChI=1S/C36H52N4O8/c1-34(2,3)20-27(39-30(42)28(21-35(4,5)6)40-32(45)47-22-23-14-11-10-12-15-23)29(41)38-26(31(43)44)19-24-16-13-17-25(18-24)37-33(46)48-36(7,8)9/h10-18,26-28H,19-22H2,1-9H3,(H,37,46)(H,38,41)(H,39,42)(H,40,45)(H,43,44)/t26-,27-,28+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid?
(2S)-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid has a molecular weight of 668.83 g/mol, XLogP of 5.80, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid is sourced from PubChem (CID 68910910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).