CID 160511843

C39H58BN5O8S — CID 160511843

IUPAC—

SMILES[B]CCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](Cc2ccc(O)cc2)CC(C)C(=O)O)cs1)C(C)C

InChIInChI=1S/C39H58BN5O8S/c1-8-24(4)34(43-36(49)31-11-9-10-17-44(31)7)38(50)45(18-16-40)32(23(2)3)21-33(53-26(6)46)37-42-30(22-54-37)35(48)41-28(19-25(5)39(51)52)20-27-12-14-29(47)15-13-27/h12-15,22-25,28,31-34,47H,8-11,16-21H2,1-7H3,(H,41,48)(H,43,49)(H,51,52)/t24?,25?,28-,31+,32+,33+,34-/m0/s1

InChIKeyRNUYVIOCIUQRQA-OPROFITISA-N

MW767.80 g/mol

LogP4.75

Rot. Bonds20

About CID 160511843

CID 160511843 (PubChem CID 160511843) has the molecular formula C39H58BN5O8S and a molecular weight of 767.80 g/mol.

Molecular Properties

Compound Name	CID 160511843
PubChem CID	160511843
Molecular Formula	C39H58BN5O8S
Molecular Weight	767.80 g/mol
Exact Mass	767.41
IUPAC Name	—
SMILES	[B]CCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](Cc2ccc(O)cc2)CC(C)C(=O)O)cs1)C(C)C
InChI	InChI=1S/C39H58BN5O8S/c1-8-24(4)34(43-36(49)31-11-9-10-17-44(31)7)38(50)45(18-16-40)32(23(2)3)21-33(53-26(6)46)37-42-30(22-54-37)35(48)41-28(19-25(5)39(51)52)20-27-12-14-29(47)15-13-27/h12-15,22-25,28,31-34,47H,8-11,16-21H2,1-7H3,(H,41,48)(H,43,49)(H,51,52)/t24?,25?,28-,31+,32+,33+,34-/m0/s1
InChIKey	RNUYVIOCIUQRQA-OPROFITISA-N
XLogP	4.75
TPSA	178.47 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	20
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.80
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 160511843?

The IUPAC name of CID 160511843 (CID 160511843) is not available.

What is the SMILES notation for CID 160511843?

The canonical SMILES for CID 160511843 is [B]CCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](Cc2ccc(O)cc2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of CID 160511843?

The InChIKey is RNUYVIOCIUQRQA-OPROFITISA-N. The full InChI is InChI=1S/C39H58BN5O8S/c1-8-24(4)34(43-36(49)31-11-9-10-17-44(31)7)38(50)45(18-16-40)32(23(2)3)21-33(53-26(6)46)37-42-30(22-54-37)35(48)41-28(19-25(5)39(51)52)20-27-12-14-29(47)15-13-27/h12-15,22-25,28,31-34,47H,8-11,16-21H2,1-7H3,(H,41,48)(H,43,49)(H,51,52)/t24?,25?,28-,31+,32+,33+,34-/m0/s1.

What are the key properties of CID 160511843?

CID 160511843 has a molecular weight of 767.80 g/mol, XLogP of 4.75, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160511843 is sourced from PubChem (CID 160511843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).