CID 88981478

C30H40BFN4O5S — CID 88981478

IUPAC—

SMILES[B]c1ccc(CO[C@@H]2C[C@@H](C(=O)NCc3cccc(C)c3)N(C(=O)[C@@H](CCC3CCNCC3)NS(C)(=O)=O)C2)c(F)c1

InChIInChI=1S/C30H40BFN4O5S/c1-20-4-3-5-22(14-20)17-34-29(37)28-16-25(41-19-23-7-8-24(31)15-26(23)32)18-36(28)30(38)27(35-42(2,39)40)9-6-21-10-12-33-13-11-21/h3-5,7-8,14-15,21,25,27-28,33,35H,6,9-13,16-19H2,1-2H3,(H,34,37)/t25-,27-,28+/m1/s1

InChIKeyHMTDXZWSWYUBSW-KZQOYIJHSA-N

MW598.55 g/mol

LogP1.43

Rot. Bonds12

About CID 88981478

CID 88981478 (PubChem CID 88981478) has the molecular formula C30H40BFN4O5S and a molecular weight of 598.55 g/mol.

Molecular Properties

Compound Name	CID 88981478
PubChem CID	88981478
Molecular Formula	C30H40BFN4O5S
Molecular Weight	598.55 g/mol
Exact Mass	598.28
IUPAC Name	—
SMILES	[B]c1ccc(CO[C@@H]2C[C@@H](C(=O)NCc3cccc(C)c3)N(C(=O)[C@@H](CCC3CCNCC3)NS(C)(=O)=O)C2)c(F)c1
InChI	InChI=1S/C30H40BFN4O5S/c1-20-4-3-5-22(14-20)17-34-29(37)28-16-25(41-19-23-7-8-24(31)15-26(23)32)18-36(28)30(38)27(35-42(2,39)40)9-6-21-10-12-33-13-11-21/h3-5,7-8,14-15,21,25,27-28,33,35H,6,9-13,16-19H2,1-2H3,(H,34,37)/t25-,27-,28+/m1/s1
InChIKey	HMTDXZWSWYUBSW-KZQOYIJHSA-N
XLogP	1.43
TPSA	116.84 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.55
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 88981478?

The IUPAC name of CID 88981478 (CID 88981478) is not available.

What is the SMILES notation for CID 88981478?

The canonical SMILES for CID 88981478 is [B]c1ccc(CO[C@@H]2C[C@@H](C(=O)NCc3cccc(C)c3)N(C(=O)[C@@H](CCC3CCNCC3)NS(C)(=O)=O)C2)c(F)c1.

What is the InChIKey of CID 88981478?

The InChIKey is HMTDXZWSWYUBSW-KZQOYIJHSA-N. The full InChI is InChI=1S/C30H40BFN4O5S/c1-20-4-3-5-22(14-20)17-34-29(37)28-16-25(41-19-23-7-8-24(31)15-26(23)32)18-36(28)30(38)27(35-42(2,39)40)9-6-21-10-12-33-13-11-21/h3-5,7-8,14-15,21,25,27-28,33,35H,6,9-13,16-19H2,1-2H3,(H,34,37)/t25-,27-,28+/m1/s1.

What are the key properties of CID 88981478?

CID 88981478 has a molecular weight of 598.55 g/mol, XLogP of 1.43, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 88981478 is sourced from PubChem (CID 88981478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).