(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-3-[(2R,6S)-6-amino-7-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-methyl-5-oxoheptoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C49H88F2N6O12 — CID 138478665

IUPAC(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-3-[(2R,6S)-6-amino-7-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-methyl-5-oxoheptoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCCCCC[C@H](OC[C@H](C)CCC(=O)[C@@H](N)COCC(F)(F)CNC(=O)OC(C)(C)C)[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](CNC(=O)OC(C)(C)C)C(=O)O)C1CCCCC1
InChIInChI=1S/C49H88F2N6O12/c1-13-14-15-19-22-39(67-27-32(4)23-24-38(58)35(52)28-66-30-49(50,51)29-54-46(65)69-48(9,10)11)33(5)43(61)57(12)37(25-31(2)3)41(59)56-40(34-20-17-16-18-21-34)42(60)55-36(44(62)63)26-53-45(64)68-47(6,7)8/h31-37,39-40H,13-30,52H2,1-12H3,(H,53,64)(H,54,65)(H,55,60)(H,56,59)(H,62,63)/t32-,33+,35+,36-,37-,39+,40+/m1/s1
InChIKeyPWJQJFIQRCBKBZ-CGBHDIDMSA-N
MW991.27 g/mol
LogP6.50
Rot. Bonds31

About (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-3-[(2R,6S)-6-amino-7-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-methyl-5-oxoheptoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-3-[(2R,6S)-6-amino-7-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-methyl-5-oxoheptoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 138478665) has the molecular formula C49H88F2N6O12 and a molecular weight of 991.27 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-3-[(2R,6S)-6-amino-7-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-methyl-5-oxoheptoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-3-[(2R,6S)-6-amino-7-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-methyl-5-oxoheptoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID138478665
Molecular FormulaC49H88F2N6O12
Molecular Weight991.27 g/mol
Exact Mass990.64
IUPAC Name(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-3-[(2R,6S)-6-amino-7-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-methyl-5-oxoheptoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCCCCC[C@H](OC[C@H](C)CCC(=O)[C@@H](N)COCC(F)(F)CNC(=O)OC(C)(C)C)[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](CNC(=O)OC(C)(C)C)C(=O)O)C1CCCCC1
InChIInChI=1S/C49H88F2N6O12/c1-13-14-15-19-22-39(67-27-32(4)23-24-38(58)35(52)28-66-30-49(50,51)29-54-46(65)69-48(9,10)11)33(5)43(61)57(12)37(25-31(2)3)41(59)56-40(34-20-17-16-18-21-34)42(60)55-36(44(62)63)26-53-45(64)68-47(6,7)8/h31-37,39-40H,13-30,52H2,1-12H3,(H,53,64)(H,54,65)(H,55,60)(H,56,59)(H,62,63)/t32-,33+,35+,36-,37-,39+,40+/m1/s1
InChIKeyPWJQJFIQRCBKBZ-CGBHDIDMSA-N
XLogP6.50
TPSA254.02 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500991.27
LogP ≤ 56.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-3-[(2R,6S)-6-amino-7-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-methyl-5-oxoheptoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-3-[(2R,6S)-6-amino-7-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-methyl-5-oxoheptoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-3-[(2R,6S)-6-amino-7-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-methyl-5-oxoheptoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 138478665) is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-3-[(2R,6S)-6-amino-7-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-methyl-5-oxoheptoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-3-[(2R,6S)-6-amino-7-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-methyl-5-oxoheptoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-3-[(2R,6S)-6-amino-7-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-methyl-5-oxoheptoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCCCCC[C@H](OC[C@H](C)CCC(=O)[C@@H](N)COCC(F)(F)CNC(=O)OC(C)(C)C)[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](CNC(=O)OC(C)(C)C)C(=O)O)C1CCCCC1.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-3-[(2R,6S)-6-amino-7-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-methyl-5-oxoheptoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is PWJQJFIQRCBKBZ-CGBHDIDMSA-N. The full InChI is InChI=1S/C49H88F2N6O12/c1-13-14-15-19-22-39(67-27-32(4)23-24-38(58)35(52)28-66-30-49(50,51)29-54-46(65)69-48(9,10)11)33(5)43(61)57(12)37(25-31(2)3)41(59)56-40(34-20-17-16-18-21-34)42(60)55-36(44(62)63)26-53-45(64)68-47(6,7)8/h31-37,39-40H,13-30,52H2,1-12H3,(H,53,64)(H,54,65)(H,55,60)(H,56,59)(H,62,63)/t32-,33+,35+,36-,37-,39+,40+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-3-[(2R,6S)-6-amino-7-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-methyl-5-oxoheptoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-3-[(2R,6S)-6-amino-7-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-methyl-5-oxoheptoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 991.27 g/mol, XLogP of 6.50, 31 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-3-[(2R,6S)-6-amino-7-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-methyl-5-oxoheptoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 138478665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).