CID 58130756

C38H50N7O12S2 — CID 58130756

IUPAC—

SMILESCSCC[C@@H]1NCC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NN[C@H](C(=O)C(=O)[C@H](CO)NC(=O)[C@@H]([NH])Cc2ccc(O)cc2)[C@@H](C)O)CSC1=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

MW860.99 g/mol

LogP-2.35

Rot. Bonds19

About CID 58130756

CID 58130756 (PubChem CID 58130756) has the molecular formula C38H50N7O12S2 and a molecular weight of 860.99 g/mol.

Molecular Properties

Compound Name	CID 58130756
PubChem CID	58130756
Molecular Formula	C38H50N7O12S2
Molecular Weight	860.99 g/mol
Exact Mass	860.30
IUPAC Name	—
SMILES	CSCC[C@@H]1NCC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NN[C@H](C(=O)C(=O)[C@H](CO)NC(=O)[C@@H]([NH])Cc2ccc(O)cc2)[C@@H](C)O)CSC1=O
InChI	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
InChIKey	FXDYWIWJJFPIKX-VOYJGBGOSA-N
XLogP	-2.35
TPSA	313.46 Å²
H-Bond Donors	10
H-Bond Acceptors	16
Rotatable Bonds	19
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.99
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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'}

Related Compounds

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 CSCC[C@@H]1NCC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NN[C@H](C(=O)C(=O)[C@H](CO)NC(=O)[C@@H]([NH])Cc2ccc(O)cc2)[C@@H](C)O)CSC1=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 860.99 g/mol, XLogP of -2.35, 19 rotatable bonds, 10 hydrogen bond donors, and 16 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).