2-[(3-aminophenyl)methyl-methylamino]-N-[2-[[1-[2-[3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide

C43H68N6O7 — CID 130462416

About 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[[1-[2-[3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide

2-[(3-aminophenyl)methyl-methylamino]-N-[2-[[1-[2-[3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide (PubChem CID 130462416) has the molecular formula C43H68N6O7 and a molecular weight of 781.05 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[[1-[2-[3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[[1-[2-[3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
• PubChem CID: 130462416
• Molecular Formula: C43H68N6O7
• Molecular Weight: 781.05 g/mol
• Exact Mass: 780.51
• IUPAC Name: 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[[1-[2-[3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@H](C)C(O)c1ccccc1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)Cc1cccc(N)c1
• InChI: InChI=1S/C43H68N6O7/c1-11-28(4)39(48(8)37(51)25-45-43(54)38(27(2)3)47(7)26-31-17-15-20-33(44)23-31)35(55-9)24-36(50)49-22-16-21-34(49)41(56-10)29(5)42(53)46-30(6)40(52)32-18-13-12-14-19-32/h12-15,17-20,23,27-30,34-35,38-41,52H,11,16,21-22,24-26,44H2,1-10H3,(H,45,54)(H,46,53)/t28?,29?,30-,34?,35?,38?,39?,40?,41?/m1/s1
• InChIKey: OFFDLBVYXMFJPT-VFOAEURSSA-N
• XLogP: 4.00
• TPSA: 166.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	781.05
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[[1-[2-[3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?

The IUPAC name of 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[[1-[2-[3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide (CID 130462416) is 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[[1-[2-[3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide.

What is the SMILES notation for 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[[1-[2-[3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?

The canonical SMILES for 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[[1-[2-[3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@H](C)C(O)c1ccccc1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)Cc1cccc(N)c1.

What is the InChIKey of 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[[1-[2-[3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?

The InChIKey is OFFDLBVYXMFJPT-VFOAEURSSA-N. The full InChI is InChI=1S/C43H68N6O7/c1-11-28(4)39(48(8)37(51)25-45-43(54)38(27(2)3)47(7)26-31-17-15-20-33(44)23-31)35(55-9)24-36(50)49-22-16-21-34(49)41(56-10)29(5)42(53)46-30(6)40(52)32-18-13-12-14-19-32/h12-15,17-20,23,27-30,34-35,38-41,52H,11,16,21-22,24-26,44H2,1-10H3,(H,45,54)(H,46,53)/t28?,29?,30-,34?,35?,38?,39?,40?,41?/m1/s1.

What are the key properties of 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[[1-[2-[3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?

2-[(3-aminophenyl)methyl-methylamino]-N-[2-[[1-[2-[3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 781.05 g/mol, XLogP of 4.00, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[[1-[2-[3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 130462416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).