(2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(3-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;1,1-difluoro-1-phosphanylpropan-2-one;ethane

C35H54F2N5O7P — CID 143687242

IUPAC(2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(3-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;1,1-difluoro-1-phosphanylpropan-2-one;ethane
SMILESCC.CC(=O)C(F)(F)P.NCCCC[C@H](NC(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCc1ccccc1)C(=O)O
InChIInChI=1S/C30H43N5O6.C3H5F2OP.C2H6/c31-19-9-7-18-26(28(37)38)35-29(39)34-25(27(36)32-21-11-16-23-12-3-1-4-13-23)17-8-10-20-33-30(40)41-22-24-14-5-2-6-15-24;1-2(6)3(4,5)7;1-2/h1-6,12-15,25-26H,7-11,16-22,31H2,(H,32,36)(H,33,40)(H,37,38)(H2,34,35,39);7H2,1H3;1-2H3/t25-,26+;;/m1../s1
InChIKeyPXMKFQCTGISVPR-JQJBDSOESA-N
MW725.82 g/mol
LogP5.15
Rot. Bonds20

About (2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(3-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;1,1-difluoro-1-phosphanylpropan-2-one;ethane

(2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(3-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;1,1-difluoro-1-phosphanylpropan-2-one;ethane (PubChem CID 143687242) has the molecular formula C35H54F2N5O7P and a molecular weight of 725.82 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(3-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;1,1-difluoro-1-phosphanylpropan-2-one;ethane.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(3-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;1,1-difluoro-1-phosphanylpropan-2-one;ethane
PubChem CID143687242
Molecular FormulaC35H54F2N5O7P
Molecular Weight725.82 g/mol
Exact Mass725.37
IUPAC Name(2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(3-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;1,1-difluoro-1-phosphanylpropan-2-one;ethane
SMILESCC.CC(=O)C(F)(F)P.NCCCC[C@H](NC(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCc1ccccc1)C(=O)O
InChIInChI=1S/C30H43N5O6.C3H5F2OP.C2H6/c31-19-9-7-18-26(28(37)38)35-29(39)34-25(27(36)32-21-11-16-23-12-3-1-4-13-23)17-8-10-20-33-30(40)41-22-24-14-5-2-6-15-24;1-2(6)3(4,5)7;1-2/h1-6,12-15,25-26H,7-11,16-22,31H2,(H,32,36)(H,33,40)(H,37,38)(H2,34,35,39);7H2,1H3;1-2H3/t25-,26+;;/m1../s1
InChIKeyPXMKFQCTGISVPR-JQJBDSOESA-N
XLogP5.15
TPSA188.95 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.82
LogP ≤ 55.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(3-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;1,1-difluoro-1-phosphanylpropan-2-one;ethane?
The IUPAC name of (2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(3-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;1,1-difluoro-1-phosphanylpropan-2-one;ethane (CID 143687242) is (2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(3-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;1,1-difluoro-1-phosphanylpropan-2-one;ethane.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(3-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;1,1-difluoro-1-phosphanylpropan-2-one;ethane?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(3-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;1,1-difluoro-1-phosphanylpropan-2-one;ethane is CC.CC(=O)C(F)(F)P.NCCCC[C@H](NC(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(3-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;1,1-difluoro-1-phosphanylpropan-2-one;ethane?
The InChIKey is PXMKFQCTGISVPR-JQJBDSOESA-N. The full InChI is InChI=1S/C30H43N5O6.C3H5F2OP.C2H6/c31-19-9-7-18-26(28(37)38)35-29(39)34-25(27(36)32-21-11-16-23-12-3-1-4-13-23)17-8-10-20-33-30(40)41-22-24-14-5-2-6-15-24;1-2(6)3(4,5)7;1-2/h1-6,12-15,25-26H,7-11,16-22,31H2,(H,32,36)(H,33,40)(H,37,38)(H2,34,35,39);7H2,1H3;1-2H3/t25-,26+;;/m1../s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(3-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;1,1-difluoro-1-phosphanylpropan-2-one;ethane?
(2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(3-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;1,1-difluoro-1-phosphanylpropan-2-one;ethane has a molecular weight of 725.82 g/mol, XLogP of 5.15, 20 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(3-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;1,1-difluoro-1-phosphanylpropan-2-one;ethane is sourced from PubChem (CID 143687242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).