(2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]propanamide

C31H31F5N6O4 — CID 22984013

About (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]propanamide

(2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]propanamide (PubChem CID 22984013) has the molecular formula C31H31F5N6O4 and a molecular weight of 646.62 g/mol. Its IUPAC name is (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]propanamide
• PubChem CID: 22984013
• Molecular Formula: C31H31F5N6O4
• Molecular Weight: 646.62 g/mol
• Exact Mass: 646.23
• IUPAC Name: (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]propanamide
• SMILES: CCN(CC)CCN1C(=O)C(NC(=O)[C@H](C)NC(=O)COc2c(F)c(F)c(F)c(F)c2F)N=C(c2ccccn2)c2ccccc21
• InChI: InChI=1S/C31H31F5N6O4/c1-4-41(5-2)14-15-42-20-12-7-6-10-18(20)27(19-11-8-9-13-37-19)39-29(31(42)45)40-30(44)17(3)38-21(43)16-46-28-25(35)23(33)22(32)24(34)26(28)36/h6-13,17,29H,4-5,14-16H2,1-3H3,(H,38,43)(H,40,44)/t17-,29?/m0/s1
• InChIKey: WXKJQLIPCSXROK-PLKGVSPESA-N
• XLogP: 3.33
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.62
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]propanamide?

The IUPAC name of (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]propanamide (CID 22984013) is (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]propanamide?

The canonical SMILES for (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]propanamide is CCN(CC)CCN1C(=O)C(NC(=O)[C@H](C)NC(=O)COc2c(F)c(F)c(F)c(F)c2F)N=C(c2ccccn2)c2ccccc21.

What is the InChIKey of (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]propanamide?

The InChIKey is WXKJQLIPCSXROK-PLKGVSPESA-N. The full InChI is InChI=1S/C31H31F5N6O4/c1-4-41(5-2)14-15-42-20-12-7-6-10-18(20)27(19-11-8-9-13-37-19)39-29(31(42)45)40-30(44)17(3)38-21(43)16-46-28-25(35)23(33)22(32)24(34)26(28)36/h6-13,17,29H,4-5,14-16H2,1-3H3,(H,38,43)(H,40,44)/t17-,29?/m0/s1.

What are the key properties of (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]propanamide?

(2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]propanamide has a molecular weight of 646.62 g/mol, XLogP of 3.33, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]propanamide is sourced from PubChem (CID 22984013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).