5-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C62H70N10O10 — CID 163322251

About 5-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

5-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 163322251) has the molecular formula C62H70N10O10 and a molecular weight of 1115.30 g/mol. Its IUPAC name is 5-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 5-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• PubChem CID: 163322251
• Molecular Formula: C62H70N10O10
• Molecular Weight: 1115.30 g/mol
• Exact Mass: 1114.53
• IUPAC Name: 5-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• SMILES: CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@@H](c1ccccc1)c1cccc(OCCCCNC(=O)c2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)[O-])c2)c1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C62H70N10O10/c1-6-54(74)64-31-32-67-62(80)70-61(63)66-30-13-18-51(58(76)68-38-39-19-24-45(73)25-20-39)69-59(77)55(40-14-8-7-9-15-40)41-16-12-17-46(34-41)81-33-11-10-29-65-57(75)42-21-26-47(50(35-42)60(78)79)56-48-27-22-43(71(2)3)36-52(48)82-53-37-44(72(4)5)23-28-49(53)56/h7-9,12,14-17,19-28,34-37,51,55H,6,10-11,13,18,29-33,38H2,1-5H3,(H9-,63,64,65,66,67,68,69,70,73,74,75,76,77,78,79,80)/t51-,55+/m1/s1
• InChIKey: YJHHKSHZILZZMF-NFMCNMIXSA-N
• XLogP: 4.81
• TPSA: 284.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.30
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The IUPAC name of 5-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 163322251) is 5-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

What is the SMILES notation for 5-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The canonical SMILES for 5-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@@H](c1ccccc1)c1cccc(OCCCCNC(=O)c2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)[O-])c2)c1)C(=O)NCc1ccc(O)cc1.

What is the InChIKey of 5-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The InChIKey is YJHHKSHZILZZMF-NFMCNMIXSA-N. The full InChI is InChI=1S/C62H70N10O10/c1-6-54(74)64-31-32-67-62(80)70-61(63)66-30-13-18-51(58(76)68-38-39-19-24-45(73)25-20-39)69-59(77)55(40-14-8-7-9-15-40)41-16-12-17-46(34-41)81-33-11-10-29-65-57(75)42-21-26-47(50(35-42)60(78)79)56-48-27-22-43(71(2)3)36-52(48)82-53-37-44(72(4)5)23-28-49(53)56/h7-9,12,14-17,19-28,34-37,51,55H,6,10-11,13,18,29-33,38H2,1-5H3,(H9-,63,64,65,66,67,68,69,70,73,74,75,76,77,78,79,80)/t51-,55+/m1/s1.

What are the key properties of 5-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

5-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 1115.30 g/mol, XLogP of 4.81, 25 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 163322251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).