CID 58130756

C38H50N7O12S2 — CID 58130756

IUPAC—
SMILESC[C@H]([C@@H](C(=O)C(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(C=C1)O)[NH])NN[C@H]2CSC(=O)[C@@H](NCC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)O)CC3=CC=CC=C3)CCSC)O
InChIInChI=1S/C38H50N7O12S2/c1-20(47)32(34(53)33(52)28(18-46)43-35(54)24(39)14-22-8-10-23(48)11-9-22)45-44-29-19-59-38(57)25(12-13-58-2)40-17-30(49)26(15-21-6-4-3-5-7-21)41-36(55)27(16-31(50)51)42-37(29)56/h3-11,20,24-29,32,39-40,44-48H,12-19H2,1-2H3,(H,41,55)(H,42,56)(H,43,54)(H,50,51)/t20-,24+,25+,26+,27+,28+,29+,32+/m1/s1
InChIKeyFXDYWIWJJFPIKX-VOYJGBGOSA-N
MW861.00 g/mol
LogP-2.00
Rot. Bonds19

About CID 58130756

CID 58130756 (PubChem CID 58130756) has the molecular formula C38H50N7O12S2 and a molecular weight of 861.00 g/mol.

Molecular Properties

Compound NameCID 58130756
PubChem CID58130756
Molecular FormulaC38H50N7O12S2
Molecular Weight861.00 g/mol
Exact Mass860.30
IUPAC Name—
SMILESC[C@H]([C@@H](C(=O)C(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(C=C1)O)[NH])NN[C@H]2CSC(=O)[C@@H](NCC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)O)CC3=CC=CC=C3)CCSC)O
InChIInChI=1S/C38H50N7O12S2/c1-20(47)32(34(53)33(52)28(18-46)43-35(54)24(39)14-22-8-10-23(48)11-9-22)45-44-29-19-59-38(57)25(12-13-58-2)40-17-30(49)26(15-21-6-4-3-5-7-21)41-36(55)27(16-31(50)51)42-37(29)56/h3-11,20,24-29,32,39-40,44-48H,12-19H2,1-2H3,(H,41,55)(H,42,56)(H,43,54)(H,50,51)/t20-,24+,25+,26+,27+,28+,29+,32+/m1/s1
InChIKeyFXDYWIWJJFPIKX-VOYJGBGOSA-N
XLogP-2.00
TPSA341.00 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms59
Complexity1460

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.00
LogP ≤ 5-2.00
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58130756?
The IUPAC name of CID 58130756 (CID 58130756) is not available.
What is the SMILES notation for CID 58130756?
The canonical SMILES for CID 58130756 is C[C@H]([C@@H](C(=O)C(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(C=C1)O)[NH])NN[C@H]2CSC(=O)[C@@H](NCC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)O)CC3=CC=CC=C3)CCSC)O.
What is the InChIKey of CID 58130756?
The InChIKey is FXDYWIWJJFPIKX-VOYJGBGOSA-N. The full InChI is InChI=1S/C38H50N7O12S2/c1-20(47)32(34(53)33(52)28(18-46)43-35(54)24(39)14-22-8-10-23(48)11-9-22)45-44-29-19-59-38(57)25(12-13-58-2)40-17-30(49)26(15-21-6-4-3-5-7-21)41-36(55)27(16-31(50)51)42-37(29)56/h3-11,20,24-29,32,39-40,44-48H,12-19H2,1-2H3,(H,41,55)(H,42,56)(H,43,54)(H,50,51)/t20-,24+,25+,26+,27+,28+,29+,32+/m1/s1.
What are the key properties of CID 58130756?
CID 58130756 has a molecular weight of 861.00 g/mol, XLogP of -2.00, 19 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58130756 is sourced from PubChem (CID 58130756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).