CID 10887773

C74H92Fe3N6O18+6 — CID 10887773

IUPAC—
SMILESCC(C)(C)OC(=O)N[C@@H](C[C]1[CH][CH][CH][CH]1)C(=O)O.COC(=O)[C@@H](C[C]1[CH][CH][CH][CH]1)NC(=O)[C@@H](C[C]1[CH][CH][CH][CH]1)NC(=O)OC(C)(C)C.COC(=O)[C@H](C[C]1[CH][CH][CH][CH]1)NC(=O)OCc1ccccc1.COC(=O)[C@H](C[C]1[CH][CH][CH][CH]1)NC(=O)[C@H](C[C]1[CH][CH][CH][CH]1)NC(=O)OC(C)(C)C.[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/2C22H28N2O5.C17H18NO4.C13H18NO4.3Fe/c2*1-22(2,3)29-21(27)24-17(13-15-9-5-6-10-15)19(25)23-18(20(26)28-4)14-16-11-7-8-12-16;1-21-16(19)15(11-13-7-5-6-8-13)18-17(20)22-12-14-9-3-2-4-10-14;1-13(2,3)18-12(17)14-10(11(15)16)8-9-6-4-5-7-9;;;/h2*5-12,17-18H,13-14H2,1-4H3,(H,23,25)(H,24,27);2-10,15H,11-12H2,1H3,(H,18,20);4-7,10H,8H2,1-3H3,(H,14,17)(H,15,16);;;/q;;;;3*+2/t2*17-,18-;15-;10-;;;/m1000.../s1
InChIKeyPXKILSKWAOZJOY-GHKOWOKOSA-N
MW1521.11 g/mol
LogP8.26
Rot. Bonds26

About CID 10887773

CID 10887773 (PubChem CID 10887773) has the molecular formula C74H92Fe3N6O18+6 and a molecular weight of 1521.11 g/mol.

Molecular Properties

Compound NameCID 10887773
PubChem CID10887773
Molecular FormulaC74H92Fe3N6O18+6
Molecular Weight1521.11 g/mol
Exact Mass1520.45
IUPAC Name—
SMILESCC(C)(C)OC(=O)N[C@@H](C[C]1[CH][CH][CH][CH]1)C(=O)O.COC(=O)[C@@H](C[C]1[CH][CH][CH][CH]1)NC(=O)[C@@H](C[C]1[CH][CH][CH][CH]1)NC(=O)OC(C)(C)C.COC(=O)[C@H](C[C]1[CH][CH][CH][CH]1)NC(=O)OCc1ccccc1.COC(=O)[C@H](C[C]1[CH][CH][CH][CH]1)NC(=O)[C@H](C[C]1[CH][CH][CH][CH]1)NC(=O)OC(C)(C)C.[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/2C22H28N2O5.C17H18NO4.C13H18NO4.3Fe/c2*1-22(2,3)29-21(27)24-17(13-15-9-5-6-10-15)19(25)23-18(20(26)28-4)14-16-11-7-8-12-16;1-21-16(19)15(11-13-7-5-6-8-13)18-17(20)22-12-14-9-3-2-4-10-14;1-13(2,3)18-12(17)14-10(11(15)16)8-9-6-4-5-7-9;;;/h2*5-12,17-18H,13-14H2,1-4H3,(H,23,25)(H,24,27);2-10,15H,11-12H2,1H3,(H,18,20);4-7,10H,8H2,1-3H3,(H,14,17)(H,15,16);;;/q;;;;3*+2/t2*17-,18-;15-;10-;;;/m1000.../s1
InChIKeyPXKILSKWAOZJOY-GHKOWOKOSA-N
XLogP8.26
TPSA327.72 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001521.11
LogP ≤ 58.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

CID 10887775
CID 10887775
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
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
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
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
methyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 69398795
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
benzyl N-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 73319686

Frequently Asked Questions

What is the IUPAC name of CID 10887773?
The IUPAC name of CID 10887773 (CID 10887773) is not available.
What is the SMILES notation for CID 10887773?
The canonical SMILES for CID 10887773 is CC(C)(C)OC(=O)N[C@@H](C[C]1[CH][CH][CH][CH]1)C(=O)O.COC(=O)[C@@H](C[C]1[CH][CH][CH][CH]1)NC(=O)[C@@H](C[C]1[CH][CH][CH][CH]1)NC(=O)OC(C)(C)C.COC(=O)[C@H](C[C]1[CH][CH][CH][CH]1)NC(=O)OCc1ccccc1.COC(=O)[C@H](C[C]1[CH][CH][CH][CH]1)NC(=O)[C@H](C[C]1[CH][CH][CH][CH]1)NC(=O)OC(C)(C)C.[Fe+2].[Fe+2].[Fe+2].
What is the InChIKey of CID 10887773?
The InChIKey is PXKILSKWAOZJOY-GHKOWOKOSA-N. The full InChI is InChI=1S/2C22H28N2O5.C17H18NO4.C13H18NO4.3Fe/c2*1-22(2,3)29-21(27)24-17(13-15-9-5-6-10-15)19(25)23-18(20(26)28-4)14-16-11-7-8-12-16;1-21-16(19)15(11-13-7-5-6-8-13)18-17(20)22-12-14-9-3-2-4-10-14;1-13(2,3)18-12(17)14-10(11(15)16)8-9-6-4-5-7-9;;;/h2*5-12,17-18H,13-14H2,1-4H3,(H,23,25)(H,24,27);2-10,15H,11-12H2,1H3,(H,18,20);4-7,10H,8H2,1-3H3,(H,14,17)(H,15,16);;;/q;;;;3*+2/t2*17-,18-;15-;10-;;;/m1000.../s1.
What are the key properties of CID 10887773?
CID 10887773 has a molecular weight of 1521.11 g/mol, XLogP of 8.26, 26 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10887773 is sourced from PubChem (CID 10887773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).