CID 172574850

C20H32N7O5ReSn — CID 172574850

IUPAC—
SMILESC[Sn].Cc1nc(NC(=O)CCNC(=O)c2cc([NH3+])cn2C)cn1C.[CH2-]OC(=O)CCNC=O.[Re]
InChIInChI=1S/C14H20N6O2.C5H8NO3.CH3.Re.Sn/c1-9-17-12(8-19(9)2)18-13(21)4-5-16-14(22)11-6-10(15)7-20(11)3;1-9-5(8)2-3-6-4-7;;;/h6-8H,4-5,15H2,1-3H3,(H,16,22)(H,18,21);4H,1-3H2,(H,6,7);1H3;;/q;-1;;;/p+1
InChIKeyKOCWRLFRMMAXFR-UHFFFAOYSA-O
MW755.44 g/mol
LogP-0.64
Rot. Bonds9

About CID 172574850

CID 172574850 (PubChem CID 172574850) has the molecular formula C20H32N7O5ReSn and a molecular weight of 755.44 g/mol.

Molecular Properties

Compound NameCID 172574850
PubChem CID172574850
Molecular FormulaC20H32N7O5ReSn
Molecular Weight755.44 g/mol
Exact Mass757.10
IUPAC Name—
SMILESC[Sn].Cc1nc(NC(=O)CCNC(=O)c2cc([NH3+])cn2C)cn1C.[CH2-]OC(=O)CCNC=O.[Re]
InChIInChI=1S/C14H20N6O2.C5H8NO3.CH3.Re.Sn/c1-9-17-12(8-19(9)2)18-13(21)4-5-16-14(22)11-6-10(15)7-20(11)3;1-9-5(8)2-3-6-4-7;;;/h6-8H,4-5,15H2,1-3H3,(H,16,22)(H,18,21);4H,1-3H2,(H,6,7);1H3;;/q;-1;;;/p+1
InChIKeyKOCWRLFRMMAXFR-UHFFFAOYSA-O
XLogP-0.64
TPSA163.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.44
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[5-[[5-[(1,2-dimethylimidazol-4-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carboxamide
CID 169291621
N-(1,2-dimethylimidazol-4-yl)formamide
CID 168980267
methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]propanoate
CID 43665875
ethyl 3-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylsulfanyl]propanoate
CID 177459089
ethyl 1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylpyrrole-2-carbonyl)amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxylate
CID 163403880
ethyl 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate
CID 47437604
1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxylic acid
CID 166705177
methyl 1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 163403961
N-[5-[[3-[(2-amino-1-methylimidazol-4-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 175972912
tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate
CID 166694349
tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate
CID 175402456
methyl 3-[(4-formamido-1-methylimidazole-2-carbonyl)amino]propanoate;propan-1-amine
CID 156823675

Frequently Asked Questions

What is the IUPAC name of CID 172574850?
The IUPAC name of CID 172574850 (CID 172574850) is not available.
What is the SMILES notation for CID 172574850?
The canonical SMILES for CID 172574850 is C[Sn].Cc1nc(NC(=O)CCNC(=O)c2cc([NH3+])cn2C)cn1C.[CH2-]OC(=O)CCNC=O.[Re].
What is the InChIKey of CID 172574850?
The InChIKey is KOCWRLFRMMAXFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N6O2.C5H8NO3.CH3.Re.Sn/c1-9-17-12(8-19(9)2)18-13(21)4-5-16-14(22)11-6-10(15)7-20(11)3;1-9-5(8)2-3-6-4-7;;;/h6-8H,4-5,15H2,1-3H3,(H,16,22)(H,18,21);4H,1-3H2,(H,6,7);1H3;;/q;-1;;;/p+1.
What are the key properties of CID 172574850?
CID 172574850 has a molecular weight of 755.44 g/mol, XLogP of -0.64, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172574850 is sourced from PubChem (CID 172574850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).