CID 59661290

C27H41N6O6Y- — CID 59661290

IUPAC—
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2nn[c-]c2C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC.[Y]
InChIInChI=1S/C27H41N6O6.Y/c1-10-17-13-27(17,23(36)38-11-2)30-21(34)19-12-18(33-16(3)14-28-31-33)15-32(19)22(35)20(25(4,5)6)29-24(37)39-26(7,8)9;/h10,17-20H,1,11-13,15H2,2-9H3,(H,29,37)(H,30,34);/q-1;/t17-,18-,19+,20-,27-;/m1./s1
InChIKeyGIFKEYVPQRNWME-MMNOMMKSSA-N
MW634.57 g/mol
LogP2.09
Rot. Bonds8

About CID 59661290

CID 59661290 (PubChem CID 59661290) has the molecular formula C27H41N6O6Y- and a molecular weight of 634.57 g/mol.

Molecular Properties

Compound NameCID 59661290
PubChem CID59661290
Molecular FormulaC27H41N6O6Y-
Molecular Weight634.57 g/mol
Exact Mass634.22
IUPAC Name—
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2nn[c-]c2C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC.[Y]
InChIInChI=1S/C27H41N6O6.Y/c1-10-17-13-27(17,23(36)38-11-2)30-21(34)19-12-18(33-16(3)14-28-31-33)15-32(19)22(35)20(25(4,5)6)29-24(37)39-26(7,8)9;/h10,17-20H,1,11-13,15H2,2-9H3,(H,29,37)(H,30,34);/q-1;/t17-,18-,19+,20-,27-;/m1./s1
InChIKeyGIFKEYVPQRNWME-MMNOMMKSSA-N
XLogP2.09
TPSA144.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.57
LogP ≤ 52.09
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 59661294
CID 59661294
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
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
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70229204
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
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
tert-butyl 2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67288043
trans-ethyl (1R,2S)-1-[2-[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
CID 160518652
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
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
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 129082557

Frequently Asked Questions

What is the IUPAC name of CID 59661290?
The IUPAC name of CID 59661290 (CID 59661290) is not available.
What is the SMILES notation for CID 59661290?
The canonical SMILES for CID 59661290 is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2nn[c-]c2C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC.[Y].
What is the InChIKey of CID 59661290?
The InChIKey is GIFKEYVPQRNWME-MMNOMMKSSA-N. The full InChI is InChI=1S/C27H41N6O6.Y/c1-10-17-13-27(17,23(36)38-11-2)30-21(34)19-12-18(33-16(3)14-28-31-33)15-32(19)22(35)20(25(4,5)6)29-24(37)39-26(7,8)9;/h10,17-20H,1,11-13,15H2,2-9H3,(H,29,37)(H,30,34);/q-1;/t17-,18-,19+,20-,27-;/m1./s1.
What are the key properties of CID 59661290?
CID 59661290 has a molecular weight of 634.57 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59661290 is sourced from PubChem (CID 59661290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).