[(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate

C69H99N11O17S — CID 129195289

About [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate

[(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate (PubChem CID 129195289) has the molecular formula C69H99N11O17S and a molecular weight of 1386.68 g/mol. Its IUPAC name is [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate
• PubChem CID: 129195289
• Molecular Formula: C69H99N11O17S
• Molecular Weight: 1386.68 g/mol
• Exact Mass: 1385.69
• IUPAC Name: [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N(C)[C@@H](Cc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(C(=O)CCCN3C(=O)C=CC3=O)CC2)cs1)C(C)C
• InChI: InChI=1S/C69H99N11O17S/c1-9-42(4)58(74-63(90)50-21-14-16-30-75(50)6)68(94)76(7)51(41(2)3)38-53(95-43(5)82)65-73-49(40-98-65)66(92)77(8)52(37-45-23-25-46(26-24-45)96-69-61(88)60(87)59(86)54(39-81)97-69)64(91)71-47(20-13-15-29-70)62(89)72-48(36-44-18-11-10-12-19-44)67(93)79-34-32-78(33-35-79)55(83)22-17-31-80-56(84)27-28-57(80)85/h10-12,18-19,23-28,40-42,47-48,50-54,58-61,69,81,86-88H,9,13-17,20-22,29-39,70H2,1-8H3,(H,71,91)(H,72,89)(H,74,90)/t42-,47+,48-,50+,51+,52-,53+,54?,58-,59?,60?,61?,69?/m0/s1
• InChIKey: MGPGNMPGSISYTM-GIWWVBJBSA-N
• XLogP: 1.21
• TPSA: 373.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1386.68
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?

The IUPAC name of [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate (CID 129195289) is [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate.

What is the SMILES notation for [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?

The canonical SMILES for [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N(C)[C@@H](Cc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(C(=O)CCCN3C(=O)C=CC3=O)CC2)cs1)C(C)C.

What is the InChIKey of [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?

The InChIKey is MGPGNMPGSISYTM-GIWWVBJBSA-N. The full InChI is InChI=1S/C69H99N11O17S/c1-9-42(4)58(74-63(90)50-21-14-16-30-75(50)6)68(94)76(7)51(41(2)3)38-53(95-43(5)82)65-73-49(40-98-65)66(92)77(8)52(37-45-23-25-46(26-24-45)96-69-61(88)60(87)59(86)54(39-81)97-69)64(91)71-47(20-13-15-29-70)62(89)72-48(36-44-18-11-10-12-19-44)67(93)79-34-32-78(33-35-79)55(83)22-17-31-80-56(84)27-28-57(80)85/h10-12,18-19,23-28,40-42,47-48,50-54,58-61,69,81,86-88H,9,13-17,20-22,29-39,70H2,1-8H3,(H,71,91)(H,72,89)(H,74,90)/t42-,47+,48-,50+,51+,52-,53+,54?,58-,59?,60?,61?,69?/m0/s1.

What are the key properties of [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?

[(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate has a molecular weight of 1386.68 g/mol, XLogP of 1.21, 33 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate is sourced from PubChem (CID 129195289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).