CID 101263125

C35H59N10O13SSe — CID 101263125

About CID 101263125

CID 101263125 (PubChem CID 101263125) has the molecular formula C35H59N10O13SSe and a molecular weight of 938.94 g/mol.

Molecular Properties

• Compound Name: CID 101263125
• PubChem CID: 101263125
• Molecular Formula: C35H59N10O13SSe
• Molecular Weight: 938.94 g/mol
• Exact Mass: 939.31
• IUPAC Name: —
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](C[Se])C(=O)NCC(=O)O
• InChI: InChI=1S/C35H59N10O13SSe/c1-7-17(4)28(45-33(56)22(13-46)40-19(6)47)35(58)43-21(10-16(2)3)32(55)42-20(8-9-25(36)48)31(54)39-18(5)29(52)37-11-26(49)41-23(14-59)34(57)44-24(15-60)30(53)38-12-27(50)51/h16-18,20-24,28,46,59H,7-15H2,1-6H3,(H2,36,48)(H,37,52)(H,38,53)(H,39,54)(H,40,47)(H,41,49)(H,42,55)(H,43,58)(H,44,57)(H,45,56)(H,50,51)/t17-,18-,20-,21-,22-,23-,24+,28-/m0/s1
• InChIKey: RXHYJVSTHWMKJI-ZZOXYZDXSA-N
• XLogP: -5.40
• TPSA: 362.52 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.94
LogP ≤ 5	-5.40
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 101263125?

The IUPAC name of CID 101263125 (CID 101263125) is not available.

What is the SMILES notation for CID 101263125?

The canonical SMILES for CID 101263125 is CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](C[Se])C(=O)NCC(=O)O.

What is the InChIKey of CID 101263125?

The InChIKey is RXHYJVSTHWMKJI-ZZOXYZDXSA-N. The full InChI is InChI=1S/C35H59N10O13SSe/c1-7-17(4)28(45-33(56)22(13-46)40-19(6)47)35(58)43-21(10-16(2)3)32(55)42-20(8-9-25(36)48)31(54)39-18(5)29(52)37-11-26(49)41-23(14-59)34(57)44-24(15-60)30(53)38-12-27(50)51/h16-18,20-24,28,46,59H,7-15H2,1-6H3,(H2,36,48)(H,37,52)(H,38,53)(H,39,54)(H,40,47)(H,41,49)(H,42,55)(H,43,58)(H,44,57)(H,45,56)(H,50,51)/t17-,18-,20-,21-,22-,23-,24+,28-/m0/s1.

What are the key properties of CID 101263125?

CID 101263125 has a molecular weight of 938.94 g/mol, XLogP of -5.40, 28 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 101263125 is sourced from PubChem (CID 101263125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).