(2S,5S)-5-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-4-[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

C56H87N7O11 — CID 159725881

About (2S,5S)-5-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-4-[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-5-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-4-[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 159725881) has the molecular formula C56H87N7O11 and a molecular weight of 1034.35 g/mol. Its IUPAC name is (2S,5S)-5-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-4-[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: (2S,5S)-5-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-4-[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 159725881
• Molecular Formula: C56H87N7O11
• Molecular Weight: 1034.35 g/mol
• Exact Mass: 1033.65
• IUPAC Name: (2S,5S)-5-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-4-[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxobutyl]pyrrolidin-1-yl]-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@@]1(C(=O)N2CCCCO2)C[C@@H]1c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCNC(=O)NCCN1C(=O)C=CC1=O)C(C)C
• InChI: InChI=1S/C56H87N7O11/c1-12-38(6)51(60(9)53(69)41(36(2)3)32-44(64)50(37(4)5)59(8)27-19-25-57-55(71)58-26-30-62-47(66)23-24-48(62)67)46(72-10)33-49(68)61-28-18-22-43(61)52(73-11)39(7)45(65)35-56(54(70)63-29-16-17-31-74-63)34-42(56)40-20-14-13-15-21-40/h13-15,20-21,23-24,36-39,41-43,46,50-52H,12,16-19,22,25-35H2,1-11H3,(H2,57,58,71)/t38-,39-,41-,42+,43-,46+,50-,51-,52+,56-/m0/s1
• InChIKey: NAPXACHEWBGJSJ-KUPICDAYSA-N
• XLogP: 5.40
• TPSA: 204.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.35
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 (2S,5S)-5-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-4-[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of (2S,5S)-5-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-4-[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 159725881) is (2S,5S)-5-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-4-[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for (2S,5S)-5-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-4-[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for (2S,5S)-5-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-4-[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxobutyl]pyrrolidin-1-yl]-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@@]1(C(=O)N2CCCCO2)C[C@@H]1c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCNC(=O)NCCN1C(=O)C=CC1=O)C(C)C.

What is the InChIKey of (2S,5S)-5-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-4-[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is NAPXACHEWBGJSJ-KUPICDAYSA-N. The full InChI is InChI=1S/C56H87N7O11/c1-12-38(6)51(60(9)53(69)41(36(2)3)32-44(64)50(37(4)5)59(8)27-19-25-57-55(71)58-26-30-62-47(66)23-24-48(62)67)46(72-10)33-49(68)61-28-18-22-43(61)52(73-11)39(7)45(65)35-56(54(70)63-29-16-17-31-74-63)34-42(56)40-20-14-13-15-21-40/h13-15,20-21,23-24,36-39,41-43,46,50-52H,12,16-19,22,25-35H2,1-11H3,(H2,57,58,71)/t38-,39-,41-,42+,43-,46+,50-,51-,52+,56-/m0/s1.

What are the key properties of (2S,5S)-5-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-4-[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

(2S,5S)-5-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-4-[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 1034.35 g/mol, XLogP of 5.40, 29 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-4-[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 159725881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).