N-[(2S)-1-[[(3R)-1-[(2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

C38H65N5O7 — CID 126624498

About N-[(2S)-1-[[(3R)-1-[(2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

N-[(2S)-1-[[(3R)-1-[(2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 126624498) has the molecular formula C38H65N5O7 and a molecular weight of 703.97 g/mol. Its IUPAC name is N-[(2S)-1-[[(3R)-1-[(2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(3R)-1-[(2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• PubChem CID: 126624498
• Molecular Formula: C38H65N5O7
• Molecular Weight: 703.97 g/mol
• Exact Mass: 703.49
• IUPAC Name: N-[(2S)-1-[[(3R)-1-[(2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• SMILES: CCC(C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccc(O)cc1)OC)N(C)C(=O)[C@@H](NC(=O)C(NC)C(C)C)C(C)C
• InChI: InChI=1S/C38H65N5O7/c1-12-25(6)34(42(9)38(48)33(24(4)5)41-37(47)32(39-8)23(2)3)30(49-10)22-31(45)43-21-13-14-29(43)35(50-11)26(7)36(46)40-20-19-27-15-17-28(44)18-16-27/h15-18,23-26,29-30,32-35,39,44H,12-14,19-22H2,1-11H3,(H,40,46)(H,41,47)/t25?,26-,29+,30-,32?,33+,34?,35-/m1/s1
• InChIKey: QYOQPUTXIXZIFX-QBHJIWCCSA-N
• XLogP: 3.36
• TPSA: 149.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.97
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3R)-1-[(2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The IUPAC name of N-[(2S)-1-[[(3R)-1-[(2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 126624498) is N-[(2S)-1-[[(3R)-1-[(2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

What is the SMILES notation for N-[(2S)-1-[[(3R)-1-[(2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The canonical SMILES for N-[(2S)-1-[[(3R)-1-[(2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is CCC(C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccc(O)cc1)OC)N(C)C(=O)[C@@H](NC(=O)C(NC)C(C)C)C(C)C.

What is the InChIKey of N-[(2S)-1-[[(3R)-1-[(2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The InChIKey is QYOQPUTXIXZIFX-QBHJIWCCSA-N. The full InChI is InChI=1S/C38H65N5O7/c1-12-25(6)34(42(9)38(48)33(24(4)5)41-37(47)32(39-8)23(2)3)30(49-10)22-31(45)43-21-13-14-29(43)35(50-11)26(7)36(46)40-20-19-27-15-17-28(44)18-16-27/h15-18,23-26,29-30,32-35,39,44H,12-14,19-22H2,1-11H3,(H,40,46)(H,41,47)/t25?,26-,29+,30-,32?,33+,34?,35-/m1/s1.

What are the key properties of N-[(2S)-1-[[(3R)-1-[(2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

N-[(2S)-1-[[(3R)-1-[(2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 703.97 g/mol, XLogP of 3.36, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3R)-1-[(2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 126624498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).