(2S)-5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutyl]amino]-2-[[(1R)-3-carboxy-1-(hydroxymethoxy)propyl]carbamoylamino]-5-oxopentanoic acid

C63H80BF2N13O20S — CID 59222862

About (2S)-5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutyl]amino]-2-[[(1R)-3-carboxy-1-(hydroxymethoxy)propyl]carbamoylamino]-5-oxopentanoic acid

(2S)-5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutyl]amino]-2-[[(1R)-3-carboxy-1-(hydroxymethoxy)propyl]carbamoylamino]-5-oxopentanoic acid (PubChem CID 59222862) has the molecular formula C63H80BF2N13O20S and a molecular weight of 1420.28 g/mol. Its IUPAC name is (2S)-5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutyl]amino]-2-[[(1R)-3-carboxy-1-(hydroxymethoxy)propyl]carbamoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutyl]amino]-2-[[(1R)-3-carboxy-1-(hydroxymethoxy)propyl]carbamoylamino]-5-oxopentanoic acid
• PubChem CID: 59222862
• Molecular Formula: C63H80BF2N13O20S
• Molecular Weight: 1420.28 g/mol
• Exact Mass: 1419.54
• IUPAC Name: (2S)-5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutyl]amino]-2-[[(1R)-3-carboxy-1-(hydroxymethoxy)propyl]carbamoylamino]-5-oxopentanoic acid
• SMILES: Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCN3C(=O)CC(SC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)CCCNC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OCO)C(=O)O)C(=O)O)C3=O)=[N+]1[B-]2(F)F
• InChI: InChI=1S/C63H80BF2N13O20S/c1-35-26-36(2)78-47(35)29-40-16-15-39(79(40)64(78,65)66)17-19-49(81)69-24-25-77-53(84)31-48(60(77)93)100-33-46(62(96)97)74-59(92)45(30-55(87)88)72-56(89)41(67)32-70-57(90)43(27-37-10-5-3-6-11-37)73-58(91)44(28-38-12-7-4-8-13-38)71-51(83)14-9-23-68-50(82)20-18-42(61(94)95)75-63(98)76-52(99-34-80)21-22-54(85)86/h3-8,10-13,15-16,26,29,41-46,48,52,80H,9,14,17-25,27-28,30-34,67H2,1-2H3,(H,68,82)(H,69,81)(H,70,90)(H,71,83)(H,72,89)(H,73,91)(H,74,92)(H,85,86)(H,87,88)(H,94,95)(H,96,97)(H2,75,76,98)/t41-,42-,43-,44-,45-,46-,48?,52+/m0/s1
• InChIKey: AGJIMTMDQFJVIM-POSFAXJXSA-N
• XLogP: -1.52
• TPSA: 494.83 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 41
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1420.28
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutyl]amino]-2-[[(1R)-3-carboxy-1-(hydroxymethoxy)propyl]carbamoylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutyl]amino]-2-[[(1R)-3-carboxy-1-(hydroxymethoxy)propyl]carbamoylamino]-5-oxopentanoic acid (CID 59222862) is (2S)-5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutyl]amino]-2-[[(1R)-3-carboxy-1-(hydroxymethoxy)propyl]carbamoylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutyl]amino]-2-[[(1R)-3-carboxy-1-(hydroxymethoxy)propyl]carbamoylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutyl]amino]-2-[[(1R)-3-carboxy-1-(hydroxymethoxy)propyl]carbamoylamino]-5-oxopentanoic acid is Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCN3C(=O)CC(SC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)CCCNC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OCO)C(=O)O)C(=O)O)C3=O)=[N+]1[B-]2(F)F.

What is the InChIKey of (2S)-5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutyl]amino]-2-[[(1R)-3-carboxy-1-(hydroxymethoxy)propyl]carbamoylamino]-5-oxopentanoic acid?

The InChIKey is AGJIMTMDQFJVIM-POSFAXJXSA-N. The full InChI is InChI=1S/C63H80BF2N13O20S/c1-35-26-36(2)78-47(35)29-40-16-15-39(79(40)64(78,65)66)17-19-49(81)69-24-25-77-53(84)31-48(60(77)93)100-33-46(62(96)97)74-59(92)45(30-55(87)88)72-56(89)41(67)32-70-57(90)43(27-37-10-5-3-6-11-37)73-58(91)44(28-38-12-7-4-8-13-38)71-51(83)14-9-23-68-50(82)20-18-42(61(94)95)75-63(98)76-52(99-34-80)21-22-54(85)86/h3-8,10-13,15-16,26,29,41-46,48,52,80H,9,14,17-25,27-28,30-34,67H2,1-2H3,(H,68,82)(H,69,81)(H,70,90)(H,71,83)(H,72,89)(H,73,91)(H,74,92)(H,85,86)(H,87,88)(H,94,95)(H,96,97)(H2,75,76,98)/t41-,42-,43-,44-,45-,46-,48?,52+/m0/s1.

What are the key properties of (2S)-5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutyl]amino]-2-[[(1R)-3-carboxy-1-(hydroxymethoxy)propyl]carbamoylamino]-5-oxopentanoic acid?

(2S)-5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutyl]amino]-2-[[(1R)-3-carboxy-1-(hydroxymethoxy)propyl]carbamoylamino]-5-oxopentanoic acid has a molecular weight of 1420.28 g/mol, XLogP of -1.52, 41 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutyl]amino]-2-[[(1R)-3-carboxy-1-(hydroxymethoxy)propyl]carbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 59222862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).