(2S,5S)-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxoheptyl]-methylamino]-N-[(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]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

C59H90N6O11 — CID 148862557

About (2S,5S)-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxoheptyl]-methylamino]-N-[(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]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxoheptyl]-methylamino]-N-[(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]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 148862557) has the molecular formula C59H90N6O11 and a molecular weight of 1059.40 g/mol. Its IUPAC name is (2S,5S)-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxoheptyl]-methylamino]-N-[(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]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: (2S,5S)-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxoheptyl]-methylamino]-N-[(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]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 148862557
• Molecular Formula: C59H90N6O11
• Molecular Weight: 1059.40 g/mol
• Exact Mass: 1058.67
• IUPAC Name: (2S,5S)-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxoheptyl]-methylamino]-N-[(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]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• 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)C[C@H](C)CC(=O)CCCN1C(=O)C=CC1=O)C(C)C
• InChI: InChI=1S/C59H90N6O11/c1-13-40(7)56(62(10)59(73)46(37(2)3)33-50(68)55(38(4)5)61(9)36-39(6)30-44(66)20-18-27-64-52(69)24-25-53(64)70)51(74-11)34-54(71)63-26-19-23-48(63)57(75-12)41(8)49(67)32-42(58(72)65-28-16-17-29-76-65)31-43-35-60-47-22-15-14-21-45(43)47/h14-15,21-22,24-25,35,37-42,46,48,51,55-57,60H,13,16-20,23,26-34,36H2,1-12H3/t39-,40+,41+,42-,46+,48+,51-,55+,56+,57-/m1/s1
• InChIKey: OZPQHKHIGGZOLA-DSMRBJFCSA-N
• XLogP: 7.25
• TPSA: 196.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.40
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxoheptyl]-methylamino]-N-[(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]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of (2S,5S)-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxoheptyl]-methylamino]-N-[(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]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 148862557) is (2S,5S)-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxoheptyl]-methylamino]-N-[(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]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for (2S,5S)-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxoheptyl]-methylamino]-N-[(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]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for (2S,5S)-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxoheptyl]-methylamino]-N-[(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]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide 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)C[C@H](C)CC(=O)CCCN1C(=O)C=CC1=O)C(C)C.

What is the InChIKey of (2S,5S)-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxoheptyl]-methylamino]-N-[(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]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is OZPQHKHIGGZOLA-DSMRBJFCSA-N. The full InChI is InChI=1S/C59H90N6O11/c1-13-40(7)56(62(10)59(73)46(37(2)3)33-50(68)55(38(4)5)61(9)36-39(6)30-44(66)20-18-27-64-52(69)24-25-53(64)70)51(74-11)34-54(71)63-26-19-23-48(63)57(75-12)41(8)49(67)32-42(58(72)65-28-16-17-29-76-65)31-43-35-60-47-22-15-14-21-45(43)47/h14-15,21-22,24-25,35,37-42,46,48,51,55-57,60H,13,16-20,23,26-34,36H2,1-12H3/t39-,40+,41+,42-,46+,48+,51-,55+,56+,57-/m1/s1.

What are the key properties of (2S,5S)-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxoheptyl]-methylamino]-N-[(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]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

(2S,5S)-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxoheptyl]-methylamino]-N-[(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]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 1059.40 g/mol, XLogP of 7.25, 31 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxoheptyl]-methylamino]-N-[(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]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 148862557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).