CID 134877746

C42H52F6N3O7PRu — CID 134877746

IUPAC—
SMILESCOC(=O)[C@H](Cc1cccc(O)c1)NC(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.F[P-](F)(F)(F)(F)F.[CH]1C=CC=C1.[Ru+]
InChIInChI=1S/C37H47N3O7.C5H5.F6P.Ru/c1-36(2,3)27-18-16-25(17-19-27)22-29(32(42)39-31(34(44)46-7)23-26-14-11-15-28(41)20-26)38-33(43)30(21-24-12-9-8-10-13-24)40-35(45)47-37(4,5)6;1-2-4-5-3-1;1-7(2,3,4,5)6;/h8-20,29-31,41H,21-23H2,1-7H3,(H,38,43)(H,39,42)(H,40,45);1-5H;;/q;;-1;+1/t29-,30-,31-;;;/m0.../s1
InChIKeyQTCMRIDVCDRGQM-MGYKIHCZSA-N
MW956.92 g/mol
LogP9.45
Rot. Bonds12

About CID 134877746

CID 134877746 (PubChem CID 134877746) has the molecular formula C42H52F6N3O7PRu and a molecular weight of 956.92 g/mol.

Molecular Properties

Compound NameCID 134877746
PubChem CID134877746
Molecular FormulaC42H52F6N3O7PRu
Molecular Weight956.92 g/mol
Exact Mass957.25
IUPAC Name—
SMILESCOC(=O)[C@H](Cc1cccc(O)c1)NC(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.F[P-](F)(F)(F)(F)F.[CH]1C=CC=C1.[Ru+]
InChIInChI=1S/C37H47N3O7.C5H5.F6P.Ru/c1-36(2,3)27-18-16-25(17-19-27)22-29(32(42)39-31(34(44)46-7)23-26-14-11-15-28(41)20-26)38-33(43)30(21-24-12-9-8-10-13-24)40-35(45)47-37(4,5)6;1-2-4-5-3-1;1-7(2,3,4,5)6;/h8-20,29-31,41H,21-23H2,1-7H3,(H,38,43)(H,39,42)(H,40,45);1-5H;;/q;;-1;+1/t29-,30-,31-;;;/m0.../s1
InChIKeyQTCMRIDVCDRGQM-MGYKIHCZSA-N
XLogP9.45
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.92
LogP ≤ 59.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate
CID 58877390
methyl 3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 175129448
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoyl]amino]-3-phenylpropanoate
CID 87055157
methyl (2S)-2-[[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoate
CID 138478582
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609

Frequently Asked Questions

What is the IUPAC name of CID 134877746?
The IUPAC name of CID 134877746 (CID 134877746) is not available.
What is the SMILES notation for CID 134877746?
The canonical SMILES for CID 134877746 is COC(=O)[C@H](Cc1cccc(O)c1)NC(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.F[P-](F)(F)(F)(F)F.[CH]1C=CC=C1.[Ru+].
What is the InChIKey of CID 134877746?
The InChIKey is QTCMRIDVCDRGQM-MGYKIHCZSA-N. The full InChI is InChI=1S/C37H47N3O7.C5H5.F6P.Ru/c1-36(2,3)27-18-16-25(17-19-27)22-29(32(42)39-31(34(44)46-7)23-26-14-11-15-28(41)20-26)38-33(43)30(21-24-12-9-8-10-13-24)40-35(45)47-37(4,5)6;1-2-4-5-3-1;1-7(2,3,4,5)6;/h8-20,29-31,41H,21-23H2,1-7H3,(H,38,43)(H,39,42)(H,40,45);1-5H;;/q;;-1;+1/t29-,30-,31-;;;/m0.../s1.
What are the key properties of CID 134877746?
CID 134877746 has a molecular weight of 956.92 g/mol, XLogP of 9.45, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134877746 is sourced from PubChem (CID 134877746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).