methyl (2S)-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]propanoate

C25H31Cl2N7O6 — CID 156753652

About methyl (2S)-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]propanoate

methyl (2S)-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]propanoate (PubChem CID 156753652) has the molecular formula C25H31Cl2N7O6 and a molecular weight of 596.47 g/mol. Its IUPAC name is methyl (2S)-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]propanoate
• PubChem CID: 156753652
• Molecular Formula: C25H31Cl2N7O6
• Molecular Weight: 596.47 g/mol
• Exact Mass: 595.17
• IUPAC Name: methyl (2S)-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]propanoate
• SMILES: COC(=O)[C@H](CNC(=O)CNC(=O)c1cccc(NC(N)N)c1)NC(=O)c1c(Cl)cc(N2CCOCC2)cc1Cl
• InChI: InChI=1S/C25H31Cl2N7O6/c1-39-24(38)19(12-30-20(35)13-31-22(36)14-3-2-4-15(9-14)32-25(28)29)33-23(37)21-17(26)10-16(11-18(21)27)34-5-7-40-8-6-34/h2-4,9-11,19,25,32H,5-8,12-13,28-29H2,1H3,(H,30,35)(H,31,36)(H,33,37)/t19-/m0/s1
• InChIKey: NAHIMUOTZRBFBM-IBGZPJMESA-N
• XLogP: 0.26
• TPSA: 190.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.47
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]propanoate?

The IUPAC name of methyl (2S)-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]propanoate (CID 156753652) is methyl (2S)-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]propanoate?

The canonical SMILES for methyl (2S)-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]propanoate is COC(=O)[C@H](CNC(=O)CNC(=O)c1cccc(NC(N)N)c1)NC(=O)c1c(Cl)cc(N2CCOCC2)cc1Cl.

What is the InChIKey of methyl (2S)-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]propanoate?

The InChIKey is NAHIMUOTZRBFBM-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31Cl2N7O6/c1-39-24(38)19(12-30-20(35)13-31-22(36)14-3-2-4-15(9-14)32-25(28)29)33-23(37)21-17(26)10-16(11-18(21)27)34-5-7-40-8-6-34/h2-4,9-11,19,25,32H,5-8,12-13,28-29H2,1H3,(H,30,35)(H,31,36)(H,33,37)/t19-/m0/s1.

What are the key properties of methyl (2S)-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]propanoate?

methyl (2S)-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]propanoate has a molecular weight of 596.47 g/mol, XLogP of 0.26, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]propanoate is sourced from PubChem (CID 156753652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).