methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxobutanoate

C23H27Cl2N5O5 — CID 58080760

About methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxobutanoate

methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxobutanoate (PubChem CID 58080760) has the molecular formula C23H27Cl2N5O5 and a molecular weight of 524.41 g/mol. Its IUPAC name is methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxobutanoate
• PubChem CID: 58080760
• Molecular Formula: C23H27Cl2N5O5
• Molecular Weight: 524.41 g/mol
• Exact Mass: 523.14
• IUPAC Name: methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxobutanoate
• SMILES: [C-]#[N+]N/C(=N\C[C@H](CC(=O)c1c(Cl)cc2c(c1Cl)CCNC2)C(=O)OC)N1CC[C@H](OC(C)=O)C1
• InChI: InChI=1S/C23H27Cl2N5O5/c1-13(31)35-16-5-7-30(12-16)23(29-26-2)28-11-15(22(33)34-3)9-19(32)20-18(24)8-14-10-27-6-4-17(14)21(20)25/h8,15-16,27H,4-7,9-12H2,1,3H3,(H,28,29)/t15-,16-/m0/s1
• InChIKey: UCMNEJHVSKPRBS-HOTGVXAUSA-N
• XLogP: 2.42
• TPSA: 113.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.41
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxobutanoate?

The IUPAC name of methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxobutanoate (CID 58080760) is methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxobutanoate.

What is the SMILES notation for methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxobutanoate?

The canonical SMILES for methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxobutanoate is [C-]#[N+]N/C(=N\C[C@H](CC(=O)c1c(Cl)cc2c(c1Cl)CCNC2)C(=O)OC)N1CC[C@H](OC(C)=O)C1.

What is the InChIKey of methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxobutanoate?

The InChIKey is UCMNEJHVSKPRBS-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H27Cl2N5O5/c1-13(31)35-16-5-7-30(12-16)23(29-26-2)28-11-15(22(33)34-3)9-19(32)20-18(24)8-14-10-27-6-4-17(14)21(20)25/h8,15-16,27H,4-7,9-12H2,1,3H3,(H,28,29)/t15-,16-/m0/s1.

What are the key properties of methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxobutanoate?

methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxobutanoate has a molecular weight of 524.41 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxobutanoate is sourced from PubChem (CID 58080760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).