CID 163023759

C52H60N10O14S2 — CID 163023759

IUPAC—
SMILESC[C@@H]1NC(=O)[C@@H](NC(=O)c2nc3ccccc3cc2O)COC(=O)[C@]2(C[C@@H]2C)N(C)C(=O)[C@@H]2CSSC[C@@H](C(=O)N(C)[C@@]3(C[C@@H]3C)C(=O)OC[C@@H](NC(=O)c3nc4ccccc4cc3O)C(=O)N[C@@H](C)C(=O)N2C)N(C)C1=O
InChIInChI=1S/C52H60N10O14S2/c1-25-19-51(25)49(73)75-21-33(57-43(67)39-37(63)17-29-13-9-11-15-31(29)55-39)41(65)53-28(4)46(70)60(6)36-24-78-77-23-35(47(71)61(51)7)59(5)45(69)27(3)54-42(66)34(22-76-50(74)52(20-26(52)2)62(8)48(36)72)58-44(68)40-38(64)18-30-14-10-12-16-32(30)56-40/h9-18,25-28,33-36,63-64H,19-24H2,1-8H3,(H,53,65)(H,54,66)(H,57,67)(H,58,68)/t25-,26-,27-,28-,33-,34+,35-,36-,51+,52+/m0/s1
InChIKeyLWKICZFLUHYJAT-NAOZTRTISA-N
MW1113.24 g/mol
LogP0.72
Rot. Bonds4

About CID 163023759

CID 163023759 (PubChem CID 163023759) has the molecular formula C52H60N10O14S2 and a molecular weight of 1113.24 g/mol.

Molecular Properties

Compound NameCID 163023759
PubChem CID163023759
Molecular FormulaC52H60N10O14S2
Molecular Weight1113.24 g/mol
Exact Mass1112.37
IUPAC Name—
SMILESC[C@@H]1NC(=O)[C@@H](NC(=O)c2nc3ccccc3cc2O)COC(=O)[C@]2(C[C@@H]2C)N(C)C(=O)[C@@H]2CSSC[C@@H](C(=O)N(C)[C@@]3(C[C@@H]3C)C(=O)OC[C@@H](NC(=O)c3nc4ccccc4cc3O)C(=O)N[C@@H](C)C(=O)N2C)N(C)C1=O
InChIInChI=1S/C52H60N10O14S2/c1-25-19-51(25)49(73)75-21-33(57-43(67)39-37(63)17-29-13-9-11-15-31(29)55-39)41(65)53-28(4)46(70)60(6)36-24-78-77-23-35(47(71)61(51)7)59(5)45(69)27(3)54-42(66)34(22-76-50(74)52(20-26(52)2)62(8)48(36)72)58-44(68)40-38(64)18-30-14-10-12-16-32(30)56-40/h9-18,25-28,33-36,63-64H,19-24H2,1-8H3,(H,53,65)(H,54,66)(H,57,67)(H,58,68)/t25-,26-,27-,28-,33-,34+,35-,36-,51+,52+/m0/s1
InChIKeyLWKICZFLUHYJAT-NAOZTRTISA-N
XLogP0.72
TPSA316.48 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.24
LogP ≤ 50.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163023759?
The IUPAC name of CID 163023759 (CID 163023759) is not available.
What is the SMILES notation for CID 163023759?
The canonical SMILES for CID 163023759 is C[C@@H]1NC(=O)[C@@H](NC(=O)c2nc3ccccc3cc2O)COC(=O)[C@]2(C[C@@H]2C)N(C)C(=O)[C@@H]2CSSC[C@@H](C(=O)N(C)[C@@]3(C[C@@H]3C)C(=O)OC[C@@H](NC(=O)c3nc4ccccc4cc3O)C(=O)N[C@@H](C)C(=O)N2C)N(C)C1=O.
What is the InChIKey of CID 163023759?
The InChIKey is LWKICZFLUHYJAT-NAOZTRTISA-N. The full InChI is InChI=1S/C52H60N10O14S2/c1-25-19-51(25)49(73)75-21-33(57-43(67)39-37(63)17-29-13-9-11-15-31(29)55-39)41(65)53-28(4)46(70)60(6)36-24-78-77-23-35(47(71)61(51)7)59(5)45(69)27(3)54-42(66)34(22-76-50(74)52(20-26(52)2)62(8)48(36)72)58-44(68)40-38(64)18-30-14-10-12-16-32(30)56-40/h9-18,25-28,33-36,63-64H,19-24H2,1-8H3,(H,53,65)(H,54,66)(H,57,67)(H,58,68)/t25-,26-,27-,28-,33-,34+,35-,36-,51+,52+/m0/s1.
What are the key properties of CID 163023759?
CID 163023759 has a molecular weight of 1113.24 g/mol, XLogP of 0.72, 4 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163023759 is sourced from PubChem (CID 163023759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).