(2R)-1-[(2S,5S)-5-[[(5S)-5-[[11-[(2-aminooxyacetyl)amino]-4-oxoundecanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]pyrrolidine-2-carboxylic acid

C35H58N8O13 — CID 163937457

About (2R)-1-[(2S,5S)-5-[[(5S)-5-[[11-[(2-aminooxyacetyl)amino]-4-oxoundecanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S,5S)-5-[[(5S)-5-[[11-[(2-aminooxyacetyl)amino]-4-oxoundecanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 163937457) has the molecular formula C35H58N8O13 and a molecular weight of 798.89 g/mol. Its IUPAC name is (2R)-1-[(2S,5S)-5-[[(5S)-5-[[11-[(2-aminooxyacetyl)amino]-4-oxoundecanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[(2S,5S)-5-[[(5S)-5-[[11-[(2-aminooxyacetyl)amino]-4-oxoundecanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 163937457
• Molecular Formula: C35H58N8O13
• Molecular Weight: 798.89 g/mol
• Exact Mass: 798.41
• IUPAC Name: (2R)-1-[(2S,5S)-5-[[(5S)-5-[[11-[(2-aminooxyacetyl)amino]-4-oxoundecanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NOCC(=O)NCCCCCCCC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C35H58N8O13/c36-35(37)40-16-6-9-24(41-29(48)13-11-23(45)8-4-2-1-3-5-15-39-31(50)21-56-38)27(46)12-14-30(49)42-25(19-32(51)52)28(47)18-22(20-44)33(53)43-17-7-10-26(43)34(54)55/h22,24-26,44H,1-21,38H2,(H,39,50)(H,41,48)(H,42,49)(H,51,52)(H,54,55)(H4,36,37,40)/t22-,24-,25-,26+/m0/s1
• InChIKey: ROANJZGEEBEGHX-ZCLKUGBOSA-N
• XLogP: -1.83
• TPSA: 353.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.89
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,5S)-5-[[(5S)-5-[[11-[(2-aminooxyacetyl)amino]-4-oxoundecanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[(2S,5S)-5-[[(5S)-5-[[11-[(2-aminooxyacetyl)amino]-4-oxoundecanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]pyrrolidine-2-carboxylic acid (CID 163937457) is (2R)-1-[(2S,5S)-5-[[(5S)-5-[[11-[(2-aminooxyacetyl)amino]-4-oxoundecanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[(2S,5S)-5-[[(5S)-5-[[11-[(2-aminooxyacetyl)amino]-4-oxoundecanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[(2S,5S)-5-[[(5S)-5-[[11-[(2-aminooxyacetyl)amino]-4-oxoundecanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]pyrrolidine-2-carboxylic acid is NOCC(=O)NCCCCCCCC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)O.

What is the InChIKey of (2R)-1-[(2S,5S)-5-[[(5S)-5-[[11-[(2-aminooxyacetyl)amino]-4-oxoundecanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ROANJZGEEBEGHX-ZCLKUGBOSA-N. The full InChI is InChI=1S/C35H58N8O13/c36-35(37)40-16-6-9-24(41-29(48)13-11-23(45)8-4-2-1-3-5-15-39-31(50)21-56-38)27(46)12-14-30(49)42-25(19-32(51)52)28(47)18-22(20-44)33(53)43-17-7-10-26(43)34(54)55/h22,24-26,44H,1-21,38H2,(H,39,50)(H,41,48)(H,42,49)(H,51,52)(H,54,55)(H4,36,37,40)/t22-,24-,25-,26+/m0/s1.

What are the key properties of (2R)-1-[(2S,5S)-5-[[(5S)-5-[[11-[(2-aminooxyacetyl)amino]-4-oxoundecanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[(2S,5S)-5-[[(5S)-5-[[11-[(2-aminooxyacetyl)amino]-4-oxoundecanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 798.89 g/mol, XLogP of -1.83, 31 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S,5S)-5-[[(5S)-5-[[11-[(2-aminooxyacetyl)amino]-4-oxoundecanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163937457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).