(2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione

C34H43ClN6O3 — CID 59814540

About (2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione

(2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 59814540) has the molecular formula C34H43ClN6O3 and a molecular weight of 619.21 g/mol. Its IUPAC name is (2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
• PubChem CID: 59814540
• Molecular Formula: C34H43ClN6O3
• Molecular Weight: 619.21 g/mol
• Exact Mass: 618.31
• IUPAC Name: (2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
• SMILES: C#Cc1cc(C[C@@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N(C)C)CC2)cc(Cl)c1N
• InChI: InChI=1S/C34H43ClN6O3/c1-4-24-19-23(21-29(35)32(24)36)20-26(33(43)40-16-10-27(11-17-40)38(2)3)22-31(42)39-14-12-28(13-15-39)41-18-9-25-7-5-6-8-30(25)37-34(41)44/h1,5-8,19,21,26-28H,9-18,20,22,36H2,2-3H3,(H,37,44)/t26-/m0/s1
• InChIKey: LOXYJHGKIKTNOI-SANMLTNESA-N
• XLogP: 4.09
• TPSA: 102.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.21
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione?

The IUPAC name of (2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 59814540) is (2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione.

What is the SMILES notation for (2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione?

The canonical SMILES for (2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione is C#Cc1cc(C[C@@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N(C)C)CC2)cc(Cl)c1N.

What is the InChIKey of (2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione?

The InChIKey is LOXYJHGKIKTNOI-SANMLTNESA-N. The full InChI is InChI=1S/C34H43ClN6O3/c1-4-24-19-23(21-29(35)32(24)36)20-26(33(43)40-16-10-27(11-17-40)38(2)3)22-31(42)39-14-12-28(13-15-39)41-18-9-25-7-5-6-8-30(25)37-34(41)44/h1,5-8,19,21,26-28H,9-18,20,22,36H2,2-3H3,(H,37,44)/t26-/m0/s1.

What are the key properties of (2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione?

(2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 619.21 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 59814540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).