methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate

C32H51N5O10 — CID 134347217

IUPACmethyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate
SMILESCOC(=O)[C@@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H51N5O10/c1-21(25(38)36-24(27(40)44-8)17-13-19-34-29(42)47-32(5,6)7)35-26(39)23(16-12-18-33-28(41)46-31(2,3)4)37-30(43)45-20-22-14-10-9-11-15-22/h9-11,14-15,21,23-24H,12-13,16-20H2,1-8H3,(H,33,41)(H,34,42)(H,35,39)(H,36,38)(H,37,43)/t21-,23-,24-/m1/s1
InChIKeyNAAMJAATGZNTHF-GMKZXUHWSA-N
MW665.79 g/mol
LogP3.05
Rot. Bonds16

About methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate

methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate (PubChem CID 134347217) has the molecular formula C32H51N5O10 and a molecular weight of 665.79 g/mol. Its IUPAC name is methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate
PubChem CID134347217
Molecular FormulaC32H51N5O10
Molecular Weight665.79 g/mol
Exact Mass665.36
IUPAC Namemethyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate
SMILESCOC(=O)[C@@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H51N5O10/c1-21(25(38)36-24(27(40)44-8)17-13-19-34-29(42)47-32(5,6)7)35-26(39)23(16-12-18-33-28(41)46-31(2,3)4)37-30(43)45-20-22-14-10-9-11-15-22/h9-11,14-15,21,23-24H,12-13,16-20H2,1-8H3,(H,33,41)(H,34,42)(H,35,39)(H,36,38)(H,37,43)/t21-,23-,24-/m1/s1
InChIKeyNAAMJAATGZNTHF-GMKZXUHWSA-N
XLogP3.05
TPSA199.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.79
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate with MolForge

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Related Compounds

methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
methyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 69398795
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
(2S)-2-[[(2S)-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-(phenylmethoxycarbonylamino)heptanoyl]amino]propanoic acid
CID 57139552
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
methyl 2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]acetate
CID 15480283
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 71457587
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 175819013
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate?
The IUPAC name of methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate (CID 134347217) is methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate.
What is the SMILES notation for methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate?
The canonical SMILES for methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate is COC(=O)[C@@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate?
The InChIKey is NAAMJAATGZNTHF-GMKZXUHWSA-N. The full InChI is InChI=1S/C32H51N5O10/c1-21(25(38)36-24(27(40)44-8)17-13-19-34-29(42)47-32(5,6)7)35-26(39)23(16-12-18-33-28(41)46-31(2,3)4)37-30(43)45-20-22-14-10-9-11-15-22/h9-11,14-15,21,23-24H,12-13,16-20H2,1-8H3,(H,33,41)(H,34,42)(H,35,39)(H,36,38)(H,37,43)/t21-,23-,24-/m1/s1.
What are the key properties of methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate?
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate has a molecular weight of 665.79 g/mol, XLogP of 3.05, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate is sourced from PubChem (CID 134347217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).