[(2R,3S)-4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoate

C68H107N11O16 — CID 89434595

About [(2R,3S)-4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoate

[(2R,3S)-4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoate (PubChem CID 89434595) has the molecular formula C68H107N11O16 and a molecular weight of 1334.66 g/mol. Its IUPAC name is [(2R,3S)-4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoate.

Molecular Properties

• Compound Name: [(2R,3S)-4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoate
• PubChem CID: 89434595
• Molecular Formula: C68H107N11O16
• Molecular Weight: 1334.66 g/mol
• Exact Mass: 1333.79
• IUPAC Name: [(2R,3S)-4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCCO1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCC(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
• InChI: InChI=1S/C68H107N11O16/c1-16-43(6)60(51(91-14)39-55(83)77-35-24-28-50(77)61(92-15)44(7)62(85)70-49(65(88)79-36-22-23-37-93-79)38-46-40-69-48-27-20-19-26-47(46)48)76(13)66(89)57(41(2)3)71-64(87)59(42(4)5)75(12)33-25-30-56(84)94-45(8)58(72-67(90)95-68(9,10)11)63(86)74-73-52(80)29-18-17-21-34-78-53(81)31-32-54(78)82/h19-20,26-27,31-32,40-45,49-51,57-61,69H,16-18,21-25,28-30,33-39H2,1-15H3,(H,70,85)(H,71,87)(H,72,90)(H,73,80)(H,74,86)/t43-,44+,45+,49-,50-,51+,57-,58-,59-,60-,61+/m0/s1
• InChIKey: DUNHRBSJJXGQMM-NKIMUBPZSA-N
• XLogP: 5.00
• TPSA: 326.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1334.66
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoate?

The IUPAC name of [(2R,3S)-4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoate (CID 89434595) is [(2R,3S)-4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoate.

What is the SMILES notation for [(2R,3S)-4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoate?

The canonical SMILES for [(2R,3S)-4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCCO1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCC(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.

What is the InChIKey of [(2R,3S)-4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoate?

The InChIKey is DUNHRBSJJXGQMM-NKIMUBPZSA-N. The full InChI is InChI=1S/C68H107N11O16/c1-16-43(6)60(51(91-14)39-55(83)77-35-24-28-50(77)61(92-15)44(7)62(85)70-49(65(88)79-36-22-23-37-93-79)38-46-40-69-48-27-20-19-26-47(46)48)76(13)66(89)57(41(2)3)71-64(87)59(42(4)5)75(12)33-25-30-56(84)94-45(8)58(72-67(90)95-68(9,10)11)63(86)74-73-52(80)29-18-17-21-34-78-53(81)31-32-54(78)82/h19-20,26-27,31-32,40-45,49-51,57-61,69H,16-18,21-25,28-30,33-39H2,1-15H3,(H,70,85)(H,71,87)(H,72,90)(H,73,80)(H,74,86)/t43-,44+,45+,49-,50-,51+,57-,58-,59-,60-,61+/m0/s1.

What are the key properties of [(2R,3S)-4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoate?

[(2R,3S)-4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoate has a molecular weight of 1334.66 g/mol, XLogP of 5.00, 35 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoate is sourced from PubChem (CID 89434595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).