(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[(Z)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenoxy]-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

C59H89N7O10 — CID 10213664

About (2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[(Z)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenoxy]-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[(Z)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenoxy]-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 10213664) has the molecular formula C59H89N7O10 and a molecular weight of 1056.40 g/mol. Its IUPAC name is (2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[(Z)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenoxy]-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]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-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[(Z)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenoxy]-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 10213664
• Molecular Formula: C59H89N7O10
• Molecular Weight: 1056.40 g/mol
• Exact Mass: 1055.67
• IUPAC Name: (2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[(Z)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenoxy]-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]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)N[C@H](COc1ccc(/C(C)=N\NC(=O)CCCCCN2C(=O)C=CC2=O)cc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C59H89N7O10/c1-14-40(6)56(64(11)59(73)47(38(2)3)35-49(67)55(39(4)5)63(9)10)50(74-12)36-54(71)65-33-21-24-48(65)57(75-13)41(7)58(72)60-45(34-43-22-17-15-18-23-43)37-76-46-28-26-44(27-29-46)42(8)61-62-51(68)25-19-16-20-32-66-52(69)30-31-53(66)70/h15,17-18,22-23,26-31,38-41,45,47-48,50,55-57H,14,16,19-21,24-25,32-37H2,1-13H3,(H,60,72)(H,62,68)/b61-42-/t40-,41+,45-,47-,48-,50+,55-,56-,57+/m0/s1
• InChIKey: WEZAZEDMNKRWSR-BIIRGKCNSA-N
• XLogP: 6.86
• TPSA: 196.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.40
LogP ≤ 5	6.86
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': 'imine_1', '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 (2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[(Z)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenoxy]-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]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-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[(Z)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenoxy]-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 10213664) is (2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[(Z)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenoxy]-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]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-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[(Z)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenoxy]-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]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-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[(Z)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenoxy]-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]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)N[C@H](COc1ccc(/C(C)=N\NC(=O)CCCCCN2C(=O)C=CC2=O)cc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[(Z)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenoxy]-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is WEZAZEDMNKRWSR-BIIRGKCNSA-N. The full InChI is InChI=1S/C59H89N7O10/c1-14-40(6)56(64(11)59(73)47(38(2)3)35-49(67)55(39(4)5)63(9)10)50(74-12)36-54(71)65-33-21-24-48(65)57(75-13)41(7)58(72)60-45(34-43-22-17-15-18-23-43)37-76-46-28-26-44(27-29-46)42(8)61-62-51(68)25-19-16-20-32-66-52(69)30-31-53(66)70/h15,17-18,22-23,26-31,38-41,45,47-48,50,55-57H,14,16,19-21,24-25,32-37H2,1-13H3,(H,60,72)(H,62,68)/b61-42-/t40-,41+,45-,47-,48-,50+,55-,56-,57+/m0/s1.

What are the key properties of (2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[(Z)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenoxy]-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[(Z)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenoxy]-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]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 1056.40 g/mol, XLogP of 6.86, 32 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[(Z)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenoxy]-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]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 10213664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).