CID 59990358

C38H42BN5O8S — CID 59990358

IUPAC—
SMILES[B]C(=O)N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2C1=O
InChIInChI=1S/C38H42BN5O8S/c1-51-25-14-17-28-31(18-25)40-30(23-10-6-5-7-11-23)20-33(28)52-26-19-32-34(45)42-38(36(47)43-53(49,50)27-15-16-27)21-24(38)12-8-3-2-4-9-13-29(41-37(39)48)35(46)44(32)22-26/h5-8,10-12,14,17-18,20,24,26-27,29,32H,2-4,9,13,15-16,19,21-22H2,1H3,(H,41,48)(H,42,45)(H,43,47)/b12-8-/t24?,26-,29+,32+,38-/m1/s1
InChIKeyFBCUVXWRULLIDW-QYAVXTKASA-N
MW739.66 g/mol
LogP3.51
Rot. Bonds8

About CID 59990358

CID 59990358 (PubChem CID 59990358) has the molecular formula C38H42BN5O8S and a molecular weight of 739.66 g/mol.

Molecular Properties

Compound NameCID 59990358
PubChem CID59990358
Molecular FormulaC38H42BN5O8S
Molecular Weight739.66 g/mol
Exact Mass739.28
IUPAC Name—
SMILES[B]C(=O)N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2C1=O
InChIInChI=1S/C38H42BN5O8S/c1-51-25-14-17-28-31(18-25)40-30(23-10-6-5-7-11-23)20-33(28)52-26-19-32-34(45)42-38(36(47)43-53(49,50)27-15-16-27)21-24(38)12-8-3-2-4-9-13-29(41-37(39)48)35(46)44(32)22-26/h5-8,10-12,14,17-18,20,24,26-27,29,32H,2-4,9,13,15-16,19,21-22H2,1H3,(H,41,48)(H,42,45)(H,43,47)/b12-8-/t24?,26-,29+,32+,38-/m1/s1
InChIKeyFBCUVXWRULLIDW-QYAVXTKASA-N
XLogP3.51
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.66
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,14S,18R)-14-amino-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91252097
tert-butyl N-[(1S,4R,7E,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 59990348
CID 90983056
CID 90983056
CID 158841860
CID 158841860
(1S,4R,6R,7Z,14R,18R)-14-[2-(cyclopentylamino)-2-oxoethyl]-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59367454
(7Z)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67405397
CID 90914540
CID 90914540
(1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-14-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91118801
tert-butyl N-[(1S,4R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91115126
(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70877418
(1S,4R,6S,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 90964526
(1S,4S,6R,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91504849

Frequently Asked Questions

What is the IUPAC name of CID 59990358?
The IUPAC name of CID 59990358 (CID 59990358) is not available.
What is the SMILES notation for CID 59990358?
The canonical SMILES for CID 59990358 is [B]C(=O)N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2C1=O.
What is the InChIKey of CID 59990358?
The InChIKey is FBCUVXWRULLIDW-QYAVXTKASA-N. The full InChI is InChI=1S/C38H42BN5O8S/c1-51-25-14-17-28-31(18-25)40-30(23-10-6-5-7-11-23)20-33(28)52-26-19-32-34(45)42-38(36(47)43-53(49,50)27-15-16-27)21-24(38)12-8-3-2-4-9-13-29(41-37(39)48)35(46)44(32)22-26/h5-8,10-12,14,17-18,20,24,26-27,29,32H,2-4,9,13,15-16,19,21-22H2,1H3,(H,41,48)(H,42,45)(H,43,47)/b12-8-/t24?,26-,29+,32+,38-/m1/s1.
What are the key properties of CID 59990358?
CID 59990358 has a molecular weight of 739.66 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59990358 is sourced from PubChem (CID 59990358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).