(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;(2S,3S)-2,3-dihydroxybutanedioic acid

C40H53ClF3N7O9 — CID 69058101

About (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;(2S,3S)-2,3-dihydroxybutanedioic acid

(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;(2S,3S)-2,3-dihydroxybutanedioic acid (PubChem CID 69058101) has the molecular formula C40H53ClF3N7O9 and a molecular weight of 868.35 g/mol. Its IUPAC name is (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;(2S,3S)-2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;(2S,3S)-2,3-dihydroxybutanedioic acid
• PubChem CID: 69058101
• Molecular Formula: C40H53ClF3N7O9
• Molecular Weight: 868.35 g/mol
• Exact Mass: 867.35
• IUPAC Name: (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;(2S,3S)-2,3-dihydroxybutanedioic acid
• SMILES: CN1CCN(C2CCN(C(=O)[C@H](CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1.O=C(O)[C@@H](O)[C@H](O)C(=O)O
• InChI: InChI=1S/C36H47ClF3N7O3.C4H6O6/c1-43-16-18-44(19-17-43)27-7-13-46(14-8-27)34(49)26(20-24-21-29(36(38,39)40)33(41)30(37)22-24)23-32(48)45-11-9-28(10-12-45)47-15-6-25-4-2-3-5-31(25)42-35(47)50;5-1(3(7)8)2(6)4(9)10/h2-5,21-22,26-28H,6-20,23,41H2,1H3,(H,42,50);1-2,5-6H,(H,7,8)(H,9,10)/t26-;1-,2-/m00/s1
• InChIKey: HHHXAYNBPPAVLK-GNVKRDLVSA-N
• XLogP: 2.69
• TPSA: 220.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.35
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;(2S,3S)-2,3-dihydroxybutanedioic acid?

The IUPAC name of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;(2S,3S)-2,3-dihydroxybutanedioic acid (CID 69058101) is (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;(2S,3S)-2,3-dihydroxybutanedioic acid.

What is the SMILES notation for (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;(2S,3S)-2,3-dihydroxybutanedioic acid?

The canonical SMILES for (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;(2S,3S)-2,3-dihydroxybutanedioic acid is CN1CCN(C2CCN(C(=O)[C@H](CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1.O=C(O)[C@@H](O)[C@H](O)C(=O)O.

What is the InChIKey of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;(2S,3S)-2,3-dihydroxybutanedioic acid?

The InChIKey is HHHXAYNBPPAVLK-GNVKRDLVSA-N. The full InChI is InChI=1S/C36H47ClF3N7O3.C4H6O6/c1-43-16-18-44(19-17-43)27-7-13-46(14-8-27)34(49)26(20-24-21-29(36(38,39)40)33(41)30(37)22-24)23-32(48)45-11-9-28(10-12-45)47-15-6-25-4-2-3-5-31(25)42-35(47)50;5-1(3(7)8)2(6)4(9)10/h2-5,21-22,26-28H,6-20,23,41H2,1H3,(H,42,50);1-2,5-6H,(H,7,8)(H,9,10)/t26-;1-,2-/m00/s1.

What are the key properties of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;(2S,3S)-2,3-dihydroxybutanedioic acid?

(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;(2S,3S)-2,3-dihydroxybutanedioic acid has a molecular weight of 868.35 g/mol, XLogP of 2.69, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;(2S,3S)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69058101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).