CID 162080827

C74H97Cl2N7O10S2 — CID 162080827

IUPAC—

SMILESC=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(c2nccn2C)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)CCCC2(OCC(N(C)C)CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O

InChIInChI=1S/C37H47ClN4O4S.C37H50ClN3O6S/c1-24-7-5-16-37(44,35-39-17-18-41(35)3)31-12-9-28(31)21-42-22-36(15-6-8-26-19-29(38)11-13-30(26)36)23-46-33-14-10-27(20-32(33)42)34(43)40-47(4,45)25(24)2;1-24-7-5-16-37(46-20-30(21-47-37)40(3)4)32-12-9-28(32)19-41-22-36(15-6-8-26-17-29(38)11-13-31(26)36)23-45-34-14-10-27(18-33(34)41)35(42)39-48(43,44)25(24)2/h10-11,13-14,17-20,24-25,28,31,44H,4-9,12,15-16,21-23H2,1-3H3,(H,40,43,45);10-11,13-14,17-18,24-25,28,30,32H,5-9,12,15-16,19-23H2,1-4H3,(H,39,42)/t24-,25+,28-,31+,36-,37+,47?;24-,25+,28-,30?,32+,36-,37?/m00/s1

InChIKeyZCHXBEBAHKGYDK-DJDCRYIWSA-N

MW1379.67 g/mol

LogP11.81

Rot. Bonds2

About CID 162080827

CID 162080827 (PubChem CID 162080827) has the molecular formula C74H97Cl2N7O10S2 and a molecular weight of 1379.67 g/mol.

Molecular Properties

Compound Name	CID 162080827
PubChem CID	162080827
Molecular Formula	C74H97Cl2N7O10S2
Molecular Weight	1379.67 g/mol
Exact Mass	1377.61
IUPAC Name	—
SMILES	C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(c2nccn2C)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)CCCC2(OCC(N(C)C)CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChI	InChI=1S/C37H47ClN4O4S.C37H50ClN3O6S/c1-24-7-5-16-37(44,35-39-17-18-41(35)3)31-12-9-28(31)21-42-22-36(15-6-8-26-19-29(38)11-13-30(26)36)23-46-33-14-10-27(20-32(33)42)34(43)40-47(4,45)25(24)2;1-24-7-5-16-37(46-20-30(21-47-37)40(3)4)32-12-9-28(32)19-41-22-36(15-6-8-26-17-29(38)11-13-31(26)36)23-45-34-14-10-27(18-33(34)41)35(42)39-48(43,44)25(24)2/h10-11,13-14,17-20,24-25,28,31,44H,4-9,12,15-16,21-23H2,1-3H3,(H,40,43,45);10-11,13-14,17-18,24-25,28,30,32H,5-9,12,15-16,19-23H2,1-4H3,(H,39,42)/t24-,25+,28-,31+,36-,37+,47?;24-,25+,28-,30?,32+,36-,37?/m00/s1
InChIKey	ZCHXBEBAHKGYDK-DJDCRYIWSA-N
XLogP	11.81
TPSA	194.10 Å²
H-Bond Donors	3
H-Bond Acceptors	15
Rotatable Bonds	2
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1379.67
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 162080827?

The IUPAC name of CID 162080827 (CID 162080827) is not available.

What is the SMILES notation for CID 162080827?

The canonical SMILES for CID 162080827 is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(c2nccn2C)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)CCCC2(OCC(N(C)C)CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of CID 162080827?

The InChIKey is ZCHXBEBAHKGYDK-DJDCRYIWSA-N. The full InChI is InChI=1S/C37H47ClN4O4S.C37H50ClN3O6S/c1-24-7-5-16-37(44,35-39-17-18-41(35)3)31-12-9-28(31)21-42-22-36(15-6-8-26-19-29(38)11-13-30(26)36)23-46-33-14-10-27(20-32(33)42)34(43)40-47(4,45)25(24)2;1-24-7-5-16-37(46-20-30(21-47-37)40(3)4)32-12-9-28(32)19-41-22-36(15-6-8-26-17-29(38)11-13-31(26)36)23-45-34-14-10-27(18-33(34)41)35(42)39-48(43,44)25(24)2/h10-11,13-14,17-20,24-25,28,31,44H,4-9,12,15-16,21-23H2,1-3H3,(H,40,43,45);10-11,13-14,17-18,24-25,28,30,32H,5-9,12,15-16,19-23H2,1-4H3,(H,39,42)/t24-,25+,28-,31+,36-,37+,47?;24-,25+,28-,30?,32+,36-,37?/m00/s1.

What are the key properties of CID 162080827?

CID 162080827 has a molecular weight of 1379.67 g/mol, XLogP of 11.81, 2 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162080827 is sourced from PubChem (CID 162080827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).