methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5S)-5-benzyl-2-(2-methylpropyl)-4,7-dioxo-7-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]heptanoyl]amino]hexanoyl]piperidine-4-carboxylate

C40H57N5O6 — CID 157403993

About methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5S)-5-benzyl-2-(2-methylpropyl)-4,7-dioxo-7-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]heptanoyl]amino]hexanoyl]piperidine-4-carboxylate

methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5S)-5-benzyl-2-(2-methylpropyl)-4,7-dioxo-7-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]heptanoyl]amino]hexanoyl]piperidine-4-carboxylate (PubChem CID 157403993) has the molecular formula C40H57N5O6 and a molecular weight of 703.93 g/mol. Its IUPAC name is methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5S)-5-benzyl-2-(2-methylpropyl)-4,7-dioxo-7-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]heptanoyl]amino]hexanoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5S)-5-benzyl-2-(2-methylpropyl)-4,7-dioxo-7-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]heptanoyl]amino]hexanoyl]piperidine-4-carboxylate
• PubChem CID: 157403993
• Molecular Formula: C40H57N5O6
• Molecular Weight: 703.93 g/mol
• Exact Mass: 703.43
• IUPAC Name: methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5S)-5-benzyl-2-(2-methylpropyl)-4,7-dioxo-7-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]heptanoyl]amino]hexanoyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1(N)CCN(C(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)[C@H](CC(=O)[C@H]2Cc3ccccc3CN2)Cc2ccccc2)CC(C)C)CC1
• InChI: InChI=1S/C40H57N5O6/c1-27(2)21-32(37(48)44-33(15-9-10-18-41)38(49)45-19-16-40(42,17-20-45)39(50)51-3)25-35(46)31(22-28-11-5-4-6-12-28)24-36(47)34-23-29-13-7-8-14-30(29)26-43-34/h4-8,11-14,27,31-34,43H,9-10,15-26,41-42H2,1-3H3,(H,44,48)/t31-,32-,33+,34+/m0/s1
• InChIKey: WCDBLRZVXWUEQV-PSWJWLENSA-N
• XLogP: 3.25
• TPSA: 173.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.93
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5S)-5-benzyl-2-(2-methylpropyl)-4,7-dioxo-7-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]heptanoyl]amino]hexanoyl]piperidine-4-carboxylate?

The IUPAC name of methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5S)-5-benzyl-2-(2-methylpropyl)-4,7-dioxo-7-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]heptanoyl]amino]hexanoyl]piperidine-4-carboxylate (CID 157403993) is methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5S)-5-benzyl-2-(2-methylpropyl)-4,7-dioxo-7-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]heptanoyl]amino]hexanoyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5S)-5-benzyl-2-(2-methylpropyl)-4,7-dioxo-7-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]heptanoyl]amino]hexanoyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5S)-5-benzyl-2-(2-methylpropyl)-4,7-dioxo-7-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]heptanoyl]amino]hexanoyl]piperidine-4-carboxylate is COC(=O)C1(N)CCN(C(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)[C@H](CC(=O)[C@H]2Cc3ccccc3CN2)Cc2ccccc2)CC(C)C)CC1.

What is the InChIKey of methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5S)-5-benzyl-2-(2-methylpropyl)-4,7-dioxo-7-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]heptanoyl]amino]hexanoyl]piperidine-4-carboxylate?

The InChIKey is WCDBLRZVXWUEQV-PSWJWLENSA-N. The full InChI is InChI=1S/C40H57N5O6/c1-27(2)21-32(37(48)44-33(15-9-10-18-41)38(49)45-19-16-40(42,17-20-45)39(50)51-3)25-35(46)31(22-28-11-5-4-6-12-28)24-36(47)34-23-29-13-7-8-14-30(29)26-43-34/h4-8,11-14,27,31-34,43H,9-10,15-26,41-42H2,1-3H3,(H,44,48)/t31-,32-,33+,34+/m0/s1.

What are the key properties of methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5S)-5-benzyl-2-(2-methylpropyl)-4,7-dioxo-7-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]heptanoyl]amino]hexanoyl]piperidine-4-carboxylate?

methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5S)-5-benzyl-2-(2-methylpropyl)-4,7-dioxo-7-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]heptanoyl]amino]hexanoyl]piperidine-4-carboxylate has a molecular weight of 703.93 g/mol, XLogP of 3.25, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5S)-5-benzyl-2-(2-methylpropyl)-4,7-dioxo-7-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]heptanoyl]amino]hexanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 157403993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).