CID 42605396

C37H57FeN5O9+2 — CID 42605396

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)C(CO)NC(=O)[C]2[CH][CH][CH][CH]2)CCN(C(=O)OC(C)(C)C)CC1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C32H52N5O9.C5H5.Fe/c1-30(2,3)44-27(41)35-16-14-34(26(40)24(22-38)33-25(39)23-12-10-11-13-23)15-17-36(28(42)45-31(4,5)6)19-21-37(20-18-35)29(43)46-32(7,8)9;1-2-4-5-3-1;/h10-13,24,38H,14-22H2,1-9H3,(H,33,39);1-5H;/q;;+2
InChIKeyOLNYSPQXKLVBPD-UHFFFAOYSA-N
MW771.73 g/mol
LogP3.44
Rot. Bonds4

About CID 42605396

CID 42605396 (PubChem CID 42605396) has the molecular formula C37H57FeN5O9+2 and a molecular weight of 771.73 g/mol.

Molecular Properties

Compound NameCID 42605396
PubChem CID42605396
Molecular FormulaC37H57FeN5O9+2
Molecular Weight771.73 g/mol
Exact Mass771.35
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)C(CO)NC(=O)[C]2[CH][CH][CH][CH]2)CCN(C(=O)OC(C)(C)C)CC1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C32H52N5O9.C5H5.Fe/c1-30(2,3)44-27(41)35-16-14-34(26(40)24(22-38)33-25(39)23-12-10-11-13-23)15-17-36(28(42)45-31(4,5)6)19-21-37(20-18-35)29(43)46-32(7,8)9;1-2-4-5-3-1;/h10-13,24,38H,14-22H2,1-9H3,(H,33,39);1-5H;/q;;+2
InChIKeyOLNYSPQXKLVBPD-UHFFFAOYSA-N
XLogP3.44
TPSA158.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500771.73
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 42605397
CID 42605397
tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
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tert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 46533009
tert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 54469285
tert-butyl 4-[(2R)-2-aminopropanoyl]piperazine-1-carboxylate
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tert-butyl 4-[(2S)-2-(furan-3-carbonylamino)propanoyl]piperazine-1-carboxylate
CID 51963673
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
tritert-butyl 10-[2-(ethylcarbamoylamino)propanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 44613834
ethyl 4-[(2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 68600107
3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoylamino]propanoic acid
CID 174532909
2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
CID 104933588
tert-butyl 4-[(2S)-2-[4-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 140541159

Frequently Asked Questions

What is the IUPAC name of CID 42605396?
The IUPAC name of CID 42605396 (CID 42605396) is not available.
What is the SMILES notation for CID 42605396?
The canonical SMILES for CID 42605396 is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)C(CO)NC(=O)[C]2[CH][CH][CH][CH]2)CCN(C(=O)OC(C)(C)C)CC1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 42605396?
The InChIKey is OLNYSPQXKLVBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N5O9.C5H5.Fe/c1-30(2,3)44-27(41)35-16-14-34(26(40)24(22-38)33-25(39)23-12-10-11-13-23)15-17-36(28(42)45-31(4,5)6)19-21-37(20-18-35)29(43)46-32(7,8)9;1-2-4-5-3-1;/h10-13,24,38H,14-22H2,1-9H3,(H,33,39);1-5H;/q;;+2.
What are the key properties of CID 42605396?
CID 42605396 has a molecular weight of 771.73 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 42605396 is sourced from PubChem (CID 42605396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).