CID 156736951

C47H58N9O7S2Si — CID 156736951

IUPAC—

SMILESC=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)NC2([Si])Cc3nsc(n3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C=S)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1

InChIInChI=1S/C47H58N9O7S2Si/c1-9-37(57)54-20-17-29(24-54)43(59)53(7)39(27(3)4)41(58)50-47(66)23-36-49-42(65-52-36)28-15-16-34-31(21-28)32(40(55(34)10-2)30-13-11-18-48-38(30)35(25-64)62-8)22-46(5,6)26-63-44(60)33-14-12-19-56(51-33)45(47)61/h9,11,13,15-16,18,21,25,27,29,33,35,39,51H,1,10,12,14,17,19-20,22-24,26H2,2-8H3,(H,50,58)/t29-,33-,35-,39-,47?/m0/s1

InChIKeyOMKDYTUUIQGDHT-OIQGUPCSSA-N

MW953.26 g/mol

LogP4.59

Rot. Bonds11

About CID 156736951

CID 156736951 (PubChem CID 156736951) has the molecular formula C47H58N9O7S2Si and a molecular weight of 953.26 g/mol.

Molecular Properties

Compound Name	CID 156736951
PubChem CID	156736951
Molecular Formula	C47H58N9O7S2Si
Molecular Weight	953.26 g/mol
Exact Mass	952.37
IUPAC Name	—
SMILES	C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)NC2([Si])Cc3nsc(n3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C=S)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
InChI	InChI=1S/C47H58N9O7S2Si/c1-9-37(57)54-20-17-29(24-54)43(59)53(7)39(27(3)4)41(58)50-47(66)23-36-49-42(65-52-36)28-15-16-34-31(21-28)32(40(55(34)10-2)30-13-11-18-48-38(30)35(25-64)62-8)22-46(5,6)26-63-44(60)33-14-12-19-56(51-33)45(47)61/h9,11,13,15-16,18,21,25,27,29,33,35,39,51H,1,10,12,14,17,19-20,22-24,26H2,2-8H3,(H,50,58)/t29-,33-,35-,39-,47?/m0/s1
InChIKey	OMKDYTUUIQGDHT-OIQGUPCSSA-N
XLogP	4.59
TPSA	181.19 Å²
H-Bond Donors	2
H-Bond Acceptors	14
Rotatable Bonds	11
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.26
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 156736951?

The IUPAC name of CID 156736951 (CID 156736951) is not available.

What is the SMILES notation for CID 156736951?

The canonical SMILES for CID 156736951 is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)NC2([Si])Cc3nsc(n3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C=S)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of CID 156736951?

The InChIKey is OMKDYTUUIQGDHT-OIQGUPCSSA-N. The full InChI is InChI=1S/C47H58N9O7S2Si/c1-9-37(57)54-20-17-29(24-54)43(59)53(7)39(27(3)4)41(58)50-47(66)23-36-49-42(65-52-36)28-15-16-34-31(21-28)32(40(55(34)10-2)30-13-11-18-48-38(30)35(25-64)62-8)22-46(5,6)26-63-44(60)33-14-12-19-56(51-33)45(47)61/h9,11,13,15-16,18,21,25,27,29,33,35,39,51H,1,10,12,14,17,19-20,22-24,26H2,2-8H3,(H,50,58)/t29-,33-,35-,39-,47?/m0/s1.

What are the key properties of CID 156736951?

CID 156736951 has a molecular weight of 953.26 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 156736951 is sourced from PubChem (CID 156736951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).