CID 174092523

C54H70N9O7SSi — CID 174092523

IUPAC—

SMILESCCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1nc(cs1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C1([Si])CCN(C(=O)C#CC(C)(C)N3CCC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2

InChIInChI=1S/C54H70N9O7SSi/c1-11-62-42-18-17-35-27-38(42)39(46(62)37-15-12-22-55-44(37)34(4)69-10)29-52(5,6)32-70-50(67)40-16-13-25-63(58-40)49(66)41(28-36-30-71-48(35)56-36)57-47(65)45(33(2)3)59(9)51(68)54(72)21-26-60(31-54)43(64)19-20-53(7,8)61-23-14-24-61/h12,15,17-18,22,27,30,33-34,40-41,45,58H,11,13-14,16,21,23-26,28-29,31-32H2,1-10H3,(H,57,65)/t34-,40-,41-,45-,54?/m0/s1

InChIKeyQAQBFOOEENLMOC-CFRBPQEMSA-N

MW1017.36 g/mol

LogP5.73

Rot. Bonds10

About CID 174092523

CID 174092523 (PubChem CID 174092523) has the molecular formula C54H70N9O7SSi and a molecular weight of 1017.36 g/mol.

Molecular Properties

Compound Name	CID 174092523
PubChem CID	174092523
Molecular Formula	C54H70N9O7SSi
Molecular Weight	1017.36 g/mol
Exact Mass	1016.49
IUPAC Name	—
SMILES	CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1nc(cs1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C1([Si])CCN(C(=O)C#CC(C)(C)N3CCC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChI	InChI=1S/C54H70N9O7SSi/c1-11-62-42-18-17-35-27-38(42)39(46(62)37-15-12-22-55-44(37)34(4)69-10)29-52(5,6)32-70-50(67)40-16-13-25-63(58-40)49(66)41(28-36-30-71-48(35)56-36)57-47(65)45(33(2)3)59(9)51(68)54(72)21-26-60(31-54)43(64)19-20-53(7,8)61-23-14-24-61/h12,15,17-18,22,27,30,33-34,40-41,45,58H,11,13-14,16,21,23-26,28-29,31-32H2,1-10H3,(H,57,65)/t34-,40-,41-,45-,54?/m0/s1
InChIKey	QAQBFOOEENLMOC-CFRBPQEMSA-N
XLogP	5.73
TPSA	171.54 Å²
H-Bond Donors	2
H-Bond Acceptors	13
Rotatable Bonds	10
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.36
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 174092523?

The IUPAC name of CID 174092523 (CID 174092523) is not available.

What is the SMILES notation for CID 174092523?

The canonical SMILES for CID 174092523 is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1nc(cs1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C1([Si])CCN(C(=O)C#CC(C)(C)N3CCC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of CID 174092523?

The InChIKey is QAQBFOOEENLMOC-CFRBPQEMSA-N. The full InChI is InChI=1S/C54H70N9O7SSi/c1-11-62-42-18-17-35-27-38(42)39(46(62)37-15-12-22-55-44(37)34(4)69-10)29-52(5,6)32-70-50(67)40-16-13-25-63(58-40)49(66)41(28-36-30-71-48(35)56-36)57-47(65)45(33(2)3)59(9)51(68)54(72)21-26-60(31-54)43(64)19-20-53(7,8)61-23-14-24-61/h12,15,17-18,22,27,30,33-34,40-41,45,58H,11,13-14,16,21,23-26,28-29,31-32H2,1-10H3,(H,57,65)/t34-,40-,41-,45-,54?/m0/s1.

What are the key properties of CID 174092523?

CID 174092523 has a molecular weight of 1017.36 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174092523 is sourced from PubChem (CID 174092523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).