CID 59661294

C32H43N6O6Y- — CID 59661294

IUPAC—
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2n[c-]c(-c3ccccc3)n2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC.[Y]
InChIInChI=1S/C32H43N6O6.Y/c1-9-21-17-32(21,28(41)43-10-2)35-26(39)24-16-22(38-33-18-23(36-38)20-14-12-11-13-15-20)19-37(24)27(40)25(30(3,4)5)34-29(42)44-31(6,7)8;/h9,11-15,21-22,24-25H,1,10,16-17,19H2,2-8H3,(H,34,42)(H,35,39);/q-1;/t21-,22-,24+,25-,32-;/m1./s1
InChIKeySIRWZLZTXYPSKH-QEXOOOQBSA-N
MW696.64 g/mol
LogP3.45
Rot. Bonds9

About CID 59661294

CID 59661294 (PubChem CID 59661294) has the molecular formula C32H43N6O6Y- and a molecular weight of 696.64 g/mol.

Molecular Properties

Compound NameCID 59661294
PubChem CID59661294
Molecular FormulaC32H43N6O6Y-
Molecular Weight696.64 g/mol
Exact Mass696.23
IUPAC Name—
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2n[c-]c(-c3ccccc3)n2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC.[Y]
InChIInChI=1S/C32H43N6O6.Y/c1-9-21-17-32(21,28(41)43-10-2)35-26(39)24-16-22(38-33-18-23(36-38)20-14-12-11-13-15-20)19-37(24)27(40)25(30(3,4)5)34-29(42)44-31(6,7)8;/h9,11-15,21-22,24-25H,1,10,16-17,19H2,2-8H3,(H,34,42)(H,35,39);/q-1;/t21-,22-,24+,25-,32-;/m1./s1
InChIKeySIRWZLZTXYPSKH-QEXOOOQBSA-N
XLogP3.45
TPSA144.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.64
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 59661290
CID 59661290
1-[[4-(benzotriazol-2-yl)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 11410296
ethyl 1-[[(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 118934741
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4,5-diphenyltriazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 24950256
1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[5-(4-ethoxyphenyl)tetrazol-2-yl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 24809679
1-[[4-[5-(3-bromophenyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 24809567
cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 24969118
1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[5-(3-pyridin-3-ylphenyl)tetrazol-2-yl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 24809639
1-[[4-[5-(2-bromo-4-pyridinyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 24809600
4,5-dibromo-1H-pyridazin-6-one;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 158441874
ethyl 1-[[4-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxy-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 20773631
trans-(1R,2S)-1-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-quinolin-4-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 508170

Frequently Asked Questions

What is the IUPAC name of CID 59661294?
The IUPAC name of CID 59661294 (CID 59661294) is not available.
What is the SMILES notation for CID 59661294?
The canonical SMILES for CID 59661294 is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2n[c-]c(-c3ccccc3)n2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC.[Y].
What is the InChIKey of CID 59661294?
The InChIKey is SIRWZLZTXYPSKH-QEXOOOQBSA-N. The full InChI is InChI=1S/C32H43N6O6.Y/c1-9-21-17-32(21,28(41)43-10-2)35-26(39)24-16-22(38-33-18-23(36-38)20-14-12-11-13-15-20)19-37(24)27(40)25(30(3,4)5)34-29(42)44-31(6,7)8;/h9,11-15,21-22,24-25H,1,10,16-17,19H2,2-8H3,(H,34,42)(H,35,39);/q-1;/t21-,22-,24+,25-,32-;/m1./s1.
What are the key properties of CID 59661294?
CID 59661294 has a molecular weight of 696.64 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59661294 is sourced from PubChem (CID 59661294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).