(2R,5R,6R)-2-[(4-aminophenyl)methyl]-6-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid

C42H70N4O9 — CID 158679643

About (2R,5R,6R)-2-[(4-aminophenyl)methyl]-6-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid

(2R,5R,6R)-2-[(4-aminophenyl)methyl]-6-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid (PubChem CID 158679643) has the molecular formula C42H70N4O9 and a molecular weight of 775.04 g/mol. Its IUPAC name is (2R,5R,6R)-2-[(4-aminophenyl)methyl]-6-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5R,6R)-2-[(4-aminophenyl)methyl]-6-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
• PubChem CID: 158679643
• Molecular Formula: C42H70N4O9
• Molecular Weight: 775.04 g/mol
• Exact Mass: 774.51
• IUPAC Name: (2R,5R,6R)-2-[(4-aminophenyl)methyl]-6-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@H](O)C[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccc(N)cc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C42H70N4O9/c1-13-26(6)39(45(10)41(51)32(24(2)3)21-35(49)38(25(4)5)44(8)9)36(54-11)22-37(50)46-23-31(47)20-33(46)40(55-12)27(7)34(48)19-29(42(52)53)18-28-14-16-30(43)17-15-28/h14-17,24-27,29,31-33,36,38-40,47H,13,18-23,43H2,1-12H3,(H,52,53)/t26-,27-,29+,31+,32-,33-,36+,38-,39-,40+/m0/s1
• InChIKey: IHVGDHVSHUOTRN-UZLFEHGSSA-N
• XLogP: 4.18
• TPSA: 180.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	775.04
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-[(4-aminophenyl)methyl]-6-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

The IUPAC name of (2R,5R,6R)-2-[(4-aminophenyl)methyl]-6-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid (CID 158679643) is (2R,5R,6R)-2-[(4-aminophenyl)methyl]-6-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid.

What is the SMILES notation for (2R,5R,6R)-2-[(4-aminophenyl)methyl]-6-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

The canonical SMILES for (2R,5R,6R)-2-[(4-aminophenyl)methyl]-6-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@H](O)C[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccc(N)cc1)C(=O)O)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 (2R,5R,6R)-2-[(4-aminophenyl)methyl]-6-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

The InChIKey is IHVGDHVSHUOTRN-UZLFEHGSSA-N. The full InChI is InChI=1S/C42H70N4O9/c1-13-26(6)39(45(10)41(51)32(24(2)3)21-35(49)38(25(4)5)44(8)9)36(54-11)22-37(50)46-23-31(47)20-33(46)40(55-12)27(7)34(48)19-29(42(52)53)18-28-14-16-30(43)17-15-28/h14-17,24-27,29,31-33,36,38-40,47H,13,18-23,43H2,1-12H3,(H,52,53)/t26-,27-,29+,31+,32-,33-,36+,38-,39-,40+/m0/s1.

What are the key properties of (2R,5R,6R)-2-[(4-aminophenyl)methyl]-6-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

(2R,5R,6R)-2-[(4-aminophenyl)methyl]-6-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid has a molecular weight of 775.04 g/mol, XLogP of 4.18, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R)-2-[(4-aminophenyl)methyl]-6-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid is sourced from PubChem (CID 158679643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).