CID 59907515

C31H33BN4O6 — CID 59907515

IUPAC—
SMILES[B]C(=O)N[C@H](C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)NC1(C=O)CC1)C(C)C
InChIInChI=1S/C31H33BN4O6/c1-18(2)27(34-30(32)40)29(39)36-16-21(14-25(36)28(38)35-31(17-37)11-12-31)42-26-15-23(19-7-5-4-6-8-19)33-24-13-20(41-3)9-10-22(24)26/h4-10,13,15,17-18,21,25,27H,11-12,14,16H2,1-3H3,(H,34,40)(H,35,38)/t21-,25+,27+/m1/s1
InChIKeyQREPGWBKYJJDCD-UDZXTKBFSA-N
MW568.44 g/mol
LogP3.01
Rot. Bonds10

About CID 59907515

CID 59907515 (PubChem CID 59907515) has the molecular formula C31H33BN4O6 and a molecular weight of 568.44 g/mol.

Molecular Properties

Compound NameCID 59907515
PubChem CID59907515
Molecular FormulaC31H33BN4O6
Molecular Weight568.44 g/mol
Exact Mass568.25
IUPAC Name—
SMILES[B]C(=O)N[C@H](C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)NC1(C=O)CC1)C(C)C
InChIInChI=1S/C31H33BN4O6/c1-18(2)27(34-30(32)40)29(39)36-16-21(14-25(36)28(38)35-31(17-37)11-12-31)42-26-15-23(19-7-5-4-6-8-19)33-24-13-20(41-3)9-10-22(24)26/h4-10,13,15,17-18,21,25,27H,11-12,14,16H2,1-3H3,(H,34,40)(H,35,38)/t21-,25+,27+/m1/s1
InChIKeyQREPGWBKYJJDCD-UDZXTKBFSA-N
XLogP3.01
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2-ethenyl-1-[[(2S,4S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 58766477
(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(2-fluoroanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 500816
(2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[3-methyl-2-(prop-2-enoylamino)butanoyl]pyrrolidine-2-carboxamide
CID 130178985
(2R)-1-[[(2S,4R)-1-[(2S)-2-(3-acetylanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 500780
CID 59550309
CID 59550309
trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 143084892
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 5271294
tert-butyl N-[1-[2-[[1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 20769319
2-(cyclopropylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylic acid
CID 141060869
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-[(1-butylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142895005
1-[[(2S,4R)-1-(2-cyclohexyl-2-piperidin-1-ylacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 68771449
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 59127595

Frequently Asked Questions

What is the IUPAC name of CID 59907515?
The IUPAC name of CID 59907515 (CID 59907515) is not available.
What is the SMILES notation for CID 59907515?
The canonical SMILES for CID 59907515 is [B]C(=O)N[C@H](C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)NC1(C=O)CC1)C(C)C.
What is the InChIKey of CID 59907515?
The InChIKey is QREPGWBKYJJDCD-UDZXTKBFSA-N. The full InChI is InChI=1S/C31H33BN4O6/c1-18(2)27(34-30(32)40)29(39)36-16-21(14-25(36)28(38)35-31(17-37)11-12-31)42-26-15-23(19-7-5-4-6-8-19)33-24-13-20(41-3)9-10-22(24)26/h4-10,13,15,17-18,21,25,27H,11-12,14,16H2,1-3H3,(H,34,40)(H,35,38)/t21-,25+,27+/m1/s1.
What are the key properties of CID 59907515?
CID 59907515 has a molecular weight of 568.44 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59907515 is sourced from PubChem (CID 59907515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).