methyl (2S)-2-[[(2S)-2-[[2-[(4-ethoxycarbonyloxy-3-methoxybenzoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate

C26H35N5O9 — CID 139602722

About methyl (2S)-2-[[(2S)-2-[[2-[(4-ethoxycarbonyloxy-3-methoxybenzoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-[[2-[(4-ethoxycarbonyloxy-3-methoxybenzoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate (PubChem CID 139602722) has the molecular formula C26H35N5O9 and a molecular weight of 561.59 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[2-[(4-ethoxycarbonyloxy-3-methoxybenzoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[2-[(4-ethoxycarbonyloxy-3-methoxybenzoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate
• PubChem CID: 139602722
• Molecular Formula: C26H35N5O9
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.24
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[2-[(4-ethoxycarbonyloxy-3-methoxybenzoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate
• SMILES: CCOC(=O)Oc1ccc(C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)OC)cc1OC
• InChI: InChI=1S/C26H35N5O9/c1-6-39-26(36)40-20-8-7-16(10-21(20)37-4)23(33)28-13-22(32)30-18(11-17-12-27-14-29-17)24(34)31-19(9-15(2)3)25(35)38-5/h7-8,10,12,14-15,18-19H,6,9,11,13H2,1-5H3,(H,27,29)(H,28,33)(H,30,32)(H,31,34)/t18-,19-/m0/s1
• InChIKey: XWIRZLBKWGTMFO-OALUTQOASA-N
• XLogP: 1.11
• TPSA: 187.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-[(4-ethoxycarbonyloxy-3-methoxybenzoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-[(4-ethoxycarbonyloxy-3-methoxybenzoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate (CID 139602722) is methyl (2S)-2-[[(2S)-2-[[2-[(4-ethoxycarbonyloxy-3-methoxybenzoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[2-[(4-ethoxycarbonyloxy-3-methoxybenzoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[2-[(4-ethoxycarbonyloxy-3-methoxybenzoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate is CCOC(=O)Oc1ccc(C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)OC)cc1OC.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[2-[(4-ethoxycarbonyloxy-3-methoxybenzoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate?

The InChIKey is XWIRZLBKWGTMFO-OALUTQOASA-N. The full InChI is InChI=1S/C26H35N5O9/c1-6-39-26(36)40-20-8-7-16(10-21(20)37-4)23(33)28-13-22(32)30-18(11-17-12-27-14-29-17)24(34)31-19(9-15(2)3)25(35)38-5/h7-8,10,12,14-15,18-19H,6,9,11,13H2,1-5H3,(H,27,29)(H,28,33)(H,30,32)(H,31,34)/t18-,19-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[2-[(4-ethoxycarbonyloxy-3-methoxybenzoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate?

methyl (2S)-2-[[(2S)-2-[[2-[(4-ethoxycarbonyloxy-3-methoxybenzoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate has a molecular weight of 561.59 g/mol, XLogP of 1.11, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[2-[(4-ethoxycarbonyloxy-3-methoxybenzoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 139602722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).