[4-[6-[3-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[3-(2-phosphonosulfanylethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid

C69H116N15O23P3S2 — CID 177119405

About [4-[6-[3-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[3-(2-phosphonosulfanylethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid

[4-[6-[3-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[3-(2-phosphonosulfanylethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (PubChem CID 177119405) has the molecular formula C69H116N15O23P3S2 and a molecular weight of 1680.82 g/mol. Its IUPAC name is [4-[6-[3-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[3-(2-phosphonosulfanylethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.

Molecular Properties

• Compound Name: [4-[6-[3-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[3-(2-phosphonosulfanylethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
• PubChem CID: 177119405
• Molecular Formula: C69H116N15O23P3S2
• Molecular Weight: 1680.82 g/mol
• Exact Mass: 1679.70
• IUPAC Name: [4-[6-[3-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[3-(2-phosphonosulfanylethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
• SMILES: CC(=O)N[C@@H](CSC1CC(=O)N(CCCCCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C1=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCCCNCCSP(=O)(O)O
• InChI: InChI=1S/C69H116N15O23P3S2/c1-41(2)33-50(61(90)73-28-18-26-71-29-32-112-110(105,106)107)80-60(89)44(7)76-63(92)53(36-46-38-74-48-20-12-11-19-47(46)48)81-64(93)52(35-43(5)6)78-58(87)39-75-62(91)51(34-42(3)4)82-66(95)55-22-16-31-83(55)67(96)49(21-13-14-25-70)79-65(94)54(77-45(8)85)40-111-56-37-59(88)84(68(56)97)30-15-9-10-23-57(86)72-27-17-24-69(98,108(99,100)101)109(102,103)104/h11-12,19-20,38,41-44,49-56,71,74,98H,9-10,13-18,21-37,39-40,70H2,1-8H3,(H,72,86)(H,73,90)(H,75,91)(H,76,92)(H,77,85)(H,78,87)(H,79,94)(H,80,89)(H,81,93)(H,82,95)(H2,99,100,101)(H2,102,103,104)(H2,105,106,107)/t44-,49-,50-,51-,52-,53-,54-,55-,56?/m0/s1
• InChIKey: SSQPFLNPOBMEPR-DNGITJEXSA-N
• XLogP: -0.24
• TPSA: 595.35 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 52
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1680.82
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[6-[3-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[3-(2-phosphonosulfanylethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?

The IUPAC name of [4-[6-[3-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[3-(2-phosphonosulfanylethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (CID 177119405) is [4-[6-[3-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[3-(2-phosphonosulfanylethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.

What is the SMILES notation for [4-[6-[3-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[3-(2-phosphonosulfanylethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?

The canonical SMILES for [4-[6-[3-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[3-(2-phosphonosulfanylethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid is CC(=O)N[C@@H](CSC1CC(=O)N(CCCCCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C1=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCCCNCCSP(=O)(O)O.

What is the InChIKey of [4-[6-[3-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[3-(2-phosphonosulfanylethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?

The InChIKey is SSQPFLNPOBMEPR-DNGITJEXSA-N. The full InChI is InChI=1S/C69H116N15O23P3S2/c1-41(2)33-50(61(90)73-28-18-26-71-29-32-112-110(105,106)107)80-60(89)44(7)76-63(92)53(36-46-38-74-48-20-12-11-19-47(46)48)81-64(93)52(35-43(5)6)78-58(87)39-75-62(91)51(34-42(3)4)82-66(95)55-22-16-31-83(55)67(96)49(21-13-14-25-70)79-65(94)54(77-45(8)85)40-111-56-37-59(88)84(68(56)97)30-15-9-10-23-57(86)72-27-17-24-69(98,108(99,100)101)109(102,103)104/h11-12,19-20,38,41-44,49-56,71,74,98H,9-10,13-18,21-37,39-40,70H2,1-8H3,(H,72,86)(H,73,90)(H,75,91)(H,76,92)(H,77,85)(H,78,87)(H,79,94)(H,80,89)(H,81,93)(H,82,95)(H2,99,100,101)(H2,102,103,104)(H2,105,106,107)/t44-,49-,50-,51-,52-,53-,54-,55-,56?/m0/s1.

What are the key properties of [4-[6-[3-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[3-(2-phosphonosulfanylethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?

[4-[6-[3-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[3-(2-phosphonosulfanylethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid has a molecular weight of 1680.82 g/mol, XLogP of -0.24, 52 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[3-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[3-(2-phosphonosulfanylethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 177119405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).