6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylpiperidine-1-carbonyl)amino]hexanoyl]amino]butanoyl]amino]propanoylamino]hexanoic acid

C45H75N7O11 — CID 123312033

IUPAC6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylpiperidine-1-carbonyl)amino]hexanoyl]amino]butanoyl]amino]propanoylamino]hexanoic acid
SMILESCC(NC(=O)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)N1CCC(c2ccccc2)CC1)C(C)OC(C)(C)C)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C45H75N7O11/c1-29(36(53)49-34(39(56)57)22-16-18-26-47-42(60)63-45(9,10)11)48-38(55)35(30(2)61-43(3,4)5)51-37(54)33(21-15-17-25-46-41(59)62-44(6,7)8)50-40(58)52-27-23-32(24-28-52)31-19-13-12-14-20-31/h12-14,19-20,29-30,32-35H,15-18,21-28H2,1-11H3,(H,46,59)(H,47,60)(H,48,55)(H,49,53)(H,50,58)(H,51,54)(H,56,57)
InChIKeyUCMXPOAENXWZOH-UHFFFAOYSA-N
MW890.13 g/mol
LogP5.10
Rot. Bonds21

About 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylpiperidine-1-carbonyl)amino]hexanoyl]amino]butanoyl]amino]propanoylamino]hexanoic acid

6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylpiperidine-1-carbonyl)amino]hexanoyl]amino]butanoyl]amino]propanoylamino]hexanoic acid (PubChem CID 123312033) has the molecular formula C45H75N7O11 and a molecular weight of 890.13 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylpiperidine-1-carbonyl)amino]hexanoyl]amino]butanoyl]amino]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylpiperidine-1-carbonyl)amino]hexanoyl]amino]butanoyl]amino]propanoylamino]hexanoic acid
PubChem CID123312033
Molecular FormulaC45H75N7O11
Molecular Weight890.13 g/mol
Exact Mass889.55
IUPAC Name6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylpiperidine-1-carbonyl)amino]hexanoyl]amino]butanoyl]amino]propanoylamino]hexanoic acid
SMILESCC(NC(=O)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)N1CCC(c2ccccc2)CC1)C(C)OC(C)(C)C)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C45H75N7O11/c1-29(36(53)49-34(39(56)57)22-16-18-26-47-42(60)63-45(9,10)11)48-38(55)35(30(2)61-43(3,4)5)51-37(54)33(21-15-17-25-46-41(59)62-44(6,7)8)50-40(58)52-27-23-32(24-28-52)31-19-13-12-14-20-31/h12-14,19-20,29-30,32-35H,15-18,21-28H2,1-11H3,(H,46,59)(H,47,60)(H,48,55)(H,49,53)(H,50,58)(H,51,54)(H,56,57)
InChIKeyUCMXPOAENXWZOH-UHFFFAOYSA-N
XLogP5.10
TPSA242.83 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.13
LogP ≤ 55.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylpiperidine-1-carbonyl)amino]hexanoyl]amino]butanoyl]amino]propanoylamino]hexanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid
CID 102531343
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
(2R)-2-[(2,2-diphenylacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 57003628
2-[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 166789897
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid
CID 175706417
CID 89258160
CID 89258160
(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 10897933
(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 131743973
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175897885
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid
CID 166748879
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175877744
tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 111723154

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylpiperidine-1-carbonyl)amino]hexanoyl]amino]butanoyl]amino]propanoylamino]hexanoic acid?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylpiperidine-1-carbonyl)amino]hexanoyl]amino]butanoyl]amino]propanoylamino]hexanoic acid (CID 123312033) is 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylpiperidine-1-carbonyl)amino]hexanoyl]amino]butanoyl]amino]propanoylamino]hexanoic acid.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylpiperidine-1-carbonyl)amino]hexanoyl]amino]butanoyl]amino]propanoylamino]hexanoic acid?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylpiperidine-1-carbonyl)amino]hexanoyl]amino]butanoyl]amino]propanoylamino]hexanoic acid is CC(NC(=O)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)N1CCC(c2ccccc2)CC1)C(C)OC(C)(C)C)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylpiperidine-1-carbonyl)amino]hexanoyl]amino]butanoyl]amino]propanoylamino]hexanoic acid?
The InChIKey is UCMXPOAENXWZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H75N7O11/c1-29(36(53)49-34(39(56)57)22-16-18-26-47-42(60)63-45(9,10)11)48-38(55)35(30(2)61-43(3,4)5)51-37(54)33(21-15-17-25-46-41(59)62-44(6,7)8)50-40(58)52-27-23-32(24-28-52)31-19-13-12-14-20-31/h12-14,19-20,29-30,32-35H,15-18,21-28H2,1-11H3,(H,46,59)(H,47,60)(H,48,55)(H,49,53)(H,50,58)(H,51,54)(H,56,57).
What are the key properties of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylpiperidine-1-carbonyl)amino]hexanoyl]amino]butanoyl]amino]propanoylamino]hexanoic acid?
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylpiperidine-1-carbonyl)amino]hexanoyl]amino]butanoyl]amino]propanoylamino]hexanoic acid has a molecular weight of 890.13 g/mol, XLogP of 5.10, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylpiperidine-1-carbonyl)amino]hexanoyl]amino]butanoyl]amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 123312033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).