CID 157350938

C35H41BN10O5 — CID 157350938

IUPAC—
SMILESCNC(=O)[C@H](C)NC(=O)c1nc(-c2ccccc2)n2c1CNCC2.[B]C(=O)N1CCn2c(-c3ccccc3)nc(C(=O)N[C@@H](C)C(=O)NC)c2C1
InChIInChI=1S/C18H20BN5O3.C17H21N5O2/c1-11(16(25)20-2)21-17(26)14-13-10-23(18(19)27)8-9-24(13)15(22-14)12-6-4-3-5-7-12;1-11(16(23)18-2)20-17(24)14-13-10-19-8-9-22(13)15(21-14)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,20,25)(H,21,26);3-7,11,19H,8-10H2,1-2H3,(H,18,23)(H,20,24)/t2*11-/m00/s1
InChIKeyNDWDQTGYDVUHSR-QHUNOZLZSA-N
MW692.59 g/mol
LogP1.04
Rot. Bonds8

About CID 157350938

CID 157350938 (PubChem CID 157350938) has the molecular formula C35H41BN10O5 and a molecular weight of 692.59 g/mol.

Molecular Properties

Compound NameCID 157350938
PubChem CID157350938
Molecular FormulaC35H41BN10O5
Molecular Weight692.59 g/mol
Exact Mass692.34
IUPAC Name—
SMILESCNC(=O)[C@H](C)NC(=O)c1nc(-c2ccccc2)n2c1CNCC2.[B]C(=O)N1CCn2c(-c3ccccc3)nc(C(=O)N[C@@H](C)C(=O)NC)c2C1
InChIInChI=1S/C18H20BN5O3.C17H21N5O2/c1-11(16(25)20-2)21-17(26)14-13-10-23(18(19)27)8-9-24(13)15(22-14)12-6-4-3-5-7-12;1-11(16(23)18-2)20-17(24)14-13-10-19-8-9-22(13)15(21-14)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,20,25)(H,21,26);3-7,11,19H,8-10H2,1-2H3,(H,18,23)(H,20,24)/t2*11-/m00/s1
InChIKeyNDWDQTGYDVUHSR-QHUNOZLZSA-N
XLogP1.04
TPSA184.38 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.59
LogP ≤ 51.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157350938?
The IUPAC name of CID 157350938 (CID 157350938) is not available.
What is the SMILES notation for CID 157350938?
The canonical SMILES for CID 157350938 is CNC(=O)[C@H](C)NC(=O)c1nc(-c2ccccc2)n2c1CNCC2.[B]C(=O)N1CCn2c(-c3ccccc3)nc(C(=O)N[C@@H](C)C(=O)NC)c2C1.
What is the InChIKey of CID 157350938?
The InChIKey is NDWDQTGYDVUHSR-QHUNOZLZSA-N. The full InChI is InChI=1S/C18H20BN5O3.C17H21N5O2/c1-11(16(25)20-2)21-17(26)14-13-10-23(18(19)27)8-9-24(13)15(22-14)12-6-4-3-5-7-12;1-11(16(23)18-2)20-17(24)14-13-10-19-8-9-22(13)15(21-14)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,20,25)(H,21,26);3-7,11,19H,8-10H2,1-2H3,(H,18,23)(H,20,24)/t2*11-/m00/s1.
What are the key properties of CID 157350938?
CID 157350938 has a molecular weight of 692.59 g/mol, XLogP of 1.04, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157350938 is sourced from PubChem (CID 157350938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).