[(2R,3S)-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate

C72H114N8O16 — CID 157371157

About [(2R,3S)-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate

[(2R,3S)-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate (PubChem CID 157371157) has the molecular formula C72H114N8O16 and a molecular weight of 1347.74 g/mol. Its IUPAC name is [(2R,3S)-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate.

Molecular Properties

• Compound Name: [(2R,3S)-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate
• PubChem CID: 157371157
• Molecular Formula: C72H114N8O16
• Molecular Weight: 1347.74 g/mol
• Exact Mass: 1346.84
• IUPAC Name: [(2R,3S)-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-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)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCCO1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCC(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)CNC(=O)CCCCCN1C(=O)CC(C)C1=O)C(C)C
• InChI: InChI=1S/C72H114N8O16/c1-17-46(6)66(59(92-15)41-62(86)78-34-25-29-55(78)67(93-16)48(8)56(81)39-50(69(89)80-35-23-24-36-94-80)38-51-42-73-54-28-21-20-27-52(51)54)77(14)70(90)53(44(2)3)40-57(82)65(45(4)5)76(13)32-26-31-63(87)95-49(9)64(75-71(91)96-72(10,11)12)58(83)43-74-60(84)30-19-18-22-33-79-61(85)37-47(7)68(79)88/h20-21,27-28,42,44-50,53,55,59,64-67,73H,17-19,22-26,29-41,43H2,1-16H3,(H,74,84)(H,75,91)/t46-,47?,48-,49+,50+,53-,55-,59+,64-,65-,66-,67+/m0/s1
• InChIKey: BJTXZMQJOSJMAR-QUTNCNILSA-N
• XLogP: 8.19
• TPSA: 289.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 39
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.74
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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 [(2R,3S)-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate?

The IUPAC name of [(2R,3S)-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate (CID 157371157) is [(2R,3S)-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate.

What is the SMILES notation for [(2R,3S)-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate?

The canonical SMILES for [(2R,3S)-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-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)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCCO1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCC(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)CNC(=O)CCCCCN1C(=O)CC(C)C1=O)C(C)C.

What is the InChIKey of [(2R,3S)-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate?

The InChIKey is BJTXZMQJOSJMAR-QUTNCNILSA-N. The full InChI is InChI=1S/C72H114N8O16/c1-17-46(6)66(59(92-15)41-62(86)78-34-25-29-55(78)67(93-16)48(8)56(81)39-50(69(89)80-35-23-24-36-94-80)38-51-42-73-54-28-21-20-27-52(51)54)77(14)70(90)53(44(2)3)40-57(82)65(45(4)5)76(13)32-26-31-63(87)95-49(9)64(75-71(91)96-72(10,11)12)58(83)43-74-60(84)30-19-18-22-33-79-61(85)37-47(7)68(79)88/h20-21,27-28,42,44-50,53,55,59,64-67,73H,17-19,22-26,29-41,43H2,1-16H3,(H,74,84)(H,75,91)/t46-,47?,48-,49+,50+,53-,55-,59+,64-,65-,66-,67+/m0/s1.

What are the key properties of [(2R,3S)-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate?

[(2R,3S)-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate has a molecular weight of 1347.74 g/mol, XLogP of 8.19, 39 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate is sourced from PubChem (CID 157371157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).