(2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid

C26H27N5O13 — CID 142579022

About (2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid

(2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid (PubChem CID 142579022) has the molecular formula C26H27N5O13 and a molecular weight of 617.52 g/mol. Its IUPAC name is (2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid
• PubChem CID: 142579022
• Molecular Formula: C26H27N5O13
• Molecular Weight: 617.52 g/mol
• Exact Mass: 617.16
• IUPAC Name: (2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc(COC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](CC(=O)O)C(=O)O)cc2)cc1
• InChI: InChI=1S/C26H27N5O13/c27-25(28)29-15-5-3-14(4-6-15)24(41)44-16-7-1-13(2-8-16)12-43-26(42)31(18(23(39)40)10-21(35)36)11-19(32)30-17(22(37)38)9-20(33)34/h1-8,17-18H,9-12H2,(H,30,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H4,27,28,29)/t17-,18-/m0/s1
• InChIKey: PLBAICFAECDRDC-ROUUACIJSA-N
• XLogP: -0.28
• TPSA: 298.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.52
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid (CID 142579022) is (2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(COC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](CC(=O)O)C(=O)O)cc2)cc1.

What is the InChIKey of (2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid?

The InChIKey is PLBAICFAECDRDC-ROUUACIJSA-N. The full InChI is InChI=1S/C26H27N5O13/c27-25(28)29-15-5-3-14(4-6-15)24(41)44-16-7-1-13(2-8-16)12-43-26(42)31(18(23(39)40)10-21(35)36)11-19(32)30-17(22(37)38)9-20(33)34/h1-8,17-18H,9-12H2,(H,30,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H4,27,28,29)/t17-,18-/m0/s1.

What are the key properties of (2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid?

(2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 617.52 g/mol, XLogP of -0.28, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 142579022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).