(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(chloroamino)-3-[[(2R)-2-(chloroamino)-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate

C26H22Cl2N2O10S2 — CID 89151804

About (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(chloroamino)-3-[[(2R)-2-(chloroamino)-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate

(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(chloroamino)-3-[[(2R)-2-(chloroamino)-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate (PubChem CID 89151804) has the molecular formula C26H22Cl2N2O10S2 and a molecular weight of 657.51 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(chloroamino)-3-[[(2R)-2-(chloroamino)-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

• Compound Name: (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(chloroamino)-3-[[(2R)-2-(chloroamino)-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate
• PubChem CID: 89151804
• Molecular Formula: C26H22Cl2N2O10S2
• Molecular Weight: 657.51 g/mol
• Exact Mass: 656.01
• IUPAC Name: (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(chloroamino)-3-[[(2R)-2-(chloroamino)-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate
• SMILES: O=C(OCc1cc(=O)oc2cc(O)ccc12)[C@H](CSSC[C@H](NCl)C(=O)OCc1cc(=O)oc2cc(O)ccc12)NCl
• InChI: InChI=1S/C26H22Cl2N2O10S2/c27-29-19(25(35)37-9-13-5-23(33)39-21-7-15(31)1-3-17(13)21)11-41-42-12-20(30-28)26(36)38-10-14-6-24(34)40-22-8-16(32)2-4-18(14)22/h1-8,19-20,29-32H,9-12H2/t19-,20-/m0/s1
• InChIKey: YLHUXZRMGZRMFT-PMACEKPBSA-N
• XLogP: 3.70
• TPSA: 177.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.51
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(chloroamino)-3-[[(2R)-2-(chloroamino)-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate?

The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(chloroamino)-3-[[(2R)-2-(chloroamino)-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate (CID 89151804) is (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(chloroamino)-3-[[(2R)-2-(chloroamino)-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate.

What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(chloroamino)-3-[[(2R)-2-(chloroamino)-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate?

The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(chloroamino)-3-[[(2R)-2-(chloroamino)-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate is O=C(OCc1cc(=O)oc2cc(O)ccc12)[C@H](CSSC[C@H](NCl)C(=O)OCc1cc(=O)oc2cc(O)ccc12)NCl.

What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(chloroamino)-3-[[(2R)-2-(chloroamino)-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate?

The InChIKey is YLHUXZRMGZRMFT-PMACEKPBSA-N. The full InChI is InChI=1S/C26H22Cl2N2O10S2/c27-29-19(25(35)37-9-13-5-23(33)39-21-7-15(31)1-3-17(13)21)11-41-42-12-20(30-28)26(36)38-10-14-6-24(34)40-22-8-16(32)2-4-18(14)22/h1-8,19-20,29-32H,9-12H2/t19-,20-/m0/s1.

What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(chloroamino)-3-[[(2R)-2-(chloroamino)-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate?

(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(chloroamino)-3-[[(2R)-2-(chloroamino)-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 657.51 g/mol, XLogP of 3.70, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(chloroamino)-3-[[(2R)-2-(chloroamino)-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 89151804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).