CID 143100748

C34H57N7O7S2+2 — CID 143100748

IUPAC—
SMILESC#CCSC(NC(=O)[C@@H]1C(=C=C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](C[NH2+]CCN(C)[SH+](=O)O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC=C
InChIInChI=1S/C34H55N7O7S2/c1-12-15-36-29(44)26(42)30(49-19-13-2)39-28(43)25-23(20-22(3)4)14-17-41(25)31(45)27(34(8,9)10)38-32(46)37-24(33(5,6)7)21-35-16-18-40(11)50(47)48/h2,12,24-25,27,30,35H,1,14-19,21H2,3-11H3,(H,36,44)(H,39,43)(H,47,48)(H2,37,38,46)/p+2/t24-,25+,27-,30?/m1/s1
InChIKeyUWAYYHAUMGOABR-BBPVOIOOSA-P
MW740.01 g/mol
LogP0.47
Rot. Bonds17

About CID 143100748

CID 143100748 (PubChem CID 143100748) has the molecular formula C34H57N7O7S2+2 and a molecular weight of 740.01 g/mol.

Molecular Properties

Compound NameCID 143100748
PubChem CID143100748
Molecular FormulaC34H57N7O7S2+2
Molecular Weight740.01 g/mol
Exact Mass739.37
IUPAC Name—
SMILESC#CCSC(NC(=O)[C@@H]1C(=C=C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](C[NH2+]CCN(C)[SH+](=O)O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC=C
InChIInChI=1S/C34H55N7O7S2/c1-12-15-36-29(44)26(42)30(49-19-13-2)39-28(43)25-23(20-22(3)4)14-17-41(25)31(45)27(34(8,9)10)38-32(46)37-24(33(5,6)7)21-35-16-18-40(11)50(47)48/h2,12,24-25,27,30,35H,1,14-19,21H2,3-11H3,(H,36,44)(H,39,43)(H,47,48)(H2,37,38,46)/p+2/t24-,25+,27-,30?/m1/s1
InChIKeyUWAYYHAUMGOABR-BBPVOIOOSA-P
XLogP0.47
TPSA193.86 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.01
LogP ≤ 50.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 143100748?
The IUPAC name of CID 143100748 (CID 143100748) is not available.
What is the SMILES notation for CID 143100748?
The canonical SMILES for CID 143100748 is C#CCSC(NC(=O)[C@@H]1C(=C=C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](C[NH2+]CCN(C)[SH+](=O)O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC=C.
What is the InChIKey of CID 143100748?
The InChIKey is UWAYYHAUMGOABR-BBPVOIOOSA-P. The full InChI is InChI=1S/C34H55N7O7S2/c1-12-15-36-29(44)26(42)30(49-19-13-2)39-28(43)25-23(20-22(3)4)14-17-41(25)31(45)27(34(8,9)10)38-32(46)37-24(33(5,6)7)21-35-16-18-40(11)50(47)48/h2,12,24-25,27,30,35H,1,14-19,21H2,3-11H3,(H,36,44)(H,39,43)(H,47,48)(H2,37,38,46)/p+2/t24-,25+,27-,30?/m1/s1.
What are the key properties of CID 143100748?
CID 143100748 has a molecular weight of 740.01 g/mol, XLogP of 0.47, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143100748 is sourced from PubChem (CID 143100748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).