CID 174179238

C34H50BN5O9P3 — CID 174179238

IUPAC—

SMILESC[B]OC(=O)C(CCC(=O)OP)NC(=O)NC(CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCC(CNP)CC1)C(=O)OP

InChIInChI=1S/C34H50BN5O9P3/c1-35-47-32(44)27(15-16-29(41)48-51)40-34(46)39-26(33(45)49-52)8-4-5-17-36-31(43)28(19-22-11-12-23-6-2-3-7-25(23)18-22)38-30(42)24-13-9-21(10-14-24)20-37-50/h2-3,6-7,11-12,18,21,24,26-28,37H,4-5,8-10,13-17,19-20,50-52H2,1H3,(H,36,43)(H,38,42)(H2,39,40,46)

InChIKeyNDKVQMYEGXLMGJ-UHFFFAOYSA-N

MW776.53 g/mol

LogP3.03

Rot. Bonds20

About CID 174179238

CID 174179238 (PubChem CID 174179238) has the molecular formula C34H50BN5O9P3 and a molecular weight of 776.53 g/mol.

Molecular Properties

Compound Name	CID 174179238
PubChem CID	174179238
Molecular Formula	C34H50BN5O9P3
Molecular Weight	776.53 g/mol
Exact Mass	776.29
IUPAC Name	—
SMILES	C[B]OC(=O)C(CCC(=O)OP)NC(=O)NC(CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCC(CNP)CC1)C(=O)OP
InChI	InChI=1S/C34H50BN5O9P3/c1-35-47-32(44)27(15-16-29(41)48-51)40-34(46)39-26(33(45)49-52)8-4-5-17-36-31(43)28(19-22-11-12-23-6-2-3-7-25(23)18-22)38-30(42)24-13-9-21(10-14-24)20-37-50/h2-3,6-7,11-12,18,21,24,26-28,37H,4-5,8-10,13-17,19-20,50-52H2,1H3,(H,36,43)(H,38,42)(H2,39,40,46)
InChIKey	NDKVQMYEGXLMGJ-UHFFFAOYSA-N
XLogP	3.03
TPSA	190.26 Å²
H-Bond Donors	5
H-Bond Acceptors	10
Rotatable Bonds	20
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.53
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 174179238?

The IUPAC name of CID 174179238 (CID 174179238) is not available.

What is the SMILES notation for CID 174179238?

The canonical SMILES for CID 174179238 is C[B]OC(=O)C(CCC(=O)OP)NC(=O)NC(CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCC(CNP)CC1)C(=O)OP.

What is the InChIKey of CID 174179238?

The InChIKey is NDKVQMYEGXLMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50BN5O9P3/c1-35-47-32(44)27(15-16-29(41)48-51)40-34(46)39-26(33(45)49-52)8-4-5-17-36-31(43)28(19-22-11-12-23-6-2-3-7-25(23)18-22)38-30(42)24-13-9-21(10-14-24)20-37-50/h2-3,6-7,11-12,18,21,24,26-28,37H,4-5,8-10,13-17,19-20,50-52H2,1H3,(H,36,43)(H,38,42)(H2,39,40,46).

What are the key properties of CID 174179238?

CID 174179238 has a molecular weight of 776.53 g/mol, XLogP of 3.03, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174179238 is sourced from PubChem (CID 174179238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).