3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-methylidene-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid

C36H51N9O11S — CID 59997561

About 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-methylidene-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid

3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-methylidene-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid (PubChem CID 59997561) has the molecular formula C36H51N9O11S and a molecular weight of 817.92 g/mol. Its IUPAC name is 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-methylidene-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-methylidene-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid
• PubChem CID: 59997561
• Molecular Formula: C36H51N9O11S
• Molecular Weight: 817.92 g/mol
• Exact Mass: 817.34
• IUPAC Name: 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-methylidene-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid
• SMILES: C=C1N[C@@H]2CC(CCCC(=O)NCC(=O)Nc3ccc4c(c3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NC(C(=O)NCC(=O)O)CCO4)S[C@@H]2N1
• InChI: InChI=1S/C36H51N9O11S/c1-19-40-26-16-21(57-36(26)41-19)5-4-7-28(46)38-17-29(47)42-20-8-10-27-22(15-20)32(52)43-24(9-11-30(48)49)35(55)44-23(6-2-3-13-37)34(54)45-25(12-14-56-27)33(53)39-18-31(50)51/h8,10,15,21,23-26,36,40-41H,1-7,9,11-14,16-18,37H2,(H,38,46)(H,39,53)(H,42,47)(H,43,52)(H,44,55)(H,45,54)(H,48,49)(H,50,51)/t21?,23-,24-,25?,26+,36-/m0/s1
• InChIKey: BFGFXWCSSSJPFP-BVCKOOBVSA-N
• XLogP: -1.18
• TPSA: 308.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.92
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-methylidene-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid?

The IUPAC name of 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-methylidene-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid (CID 59997561) is 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-methylidene-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid.

What is the SMILES notation for 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-methylidene-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid?

The canonical SMILES for 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-methylidene-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid is C=C1N[C@@H]2CC(CCCC(=O)NCC(=O)Nc3ccc4c(c3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NC(C(=O)NCC(=O)O)CCO4)S[C@@H]2N1.

What is the InChIKey of 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-methylidene-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid?

The InChIKey is BFGFXWCSSSJPFP-BVCKOOBVSA-N. The full InChI is InChI=1S/C36H51N9O11S/c1-19-40-26-16-21(57-36(26)41-19)5-4-7-28(46)38-17-29(47)42-20-8-10-27-22(15-20)32(52)43-24(9-11-30(48)49)35(55)44-23(6-2-3-13-37)34(54)45-25(12-14-56-27)33(53)39-18-31(50)51/h8,10,15,21,23-26,36,40-41H,1-7,9,11-14,16-18,37H2,(H,38,46)(H,39,53)(H,42,47)(H,43,52)(H,44,55)(H,45,54)(H,48,49)(H,50,51)/t21?,23-,24-,25?,26+,36-/m0/s1.

What are the key properties of 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-methylidene-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid?

3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-methylidene-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid has a molecular weight of 817.92 g/mol, XLogP of -1.18, 17 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-methylidene-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid is sourced from PubChem (CID 59997561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).