(2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

C38H51FN6O6 — CID 172723078

About (2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

(2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (PubChem CID 172723078) has the molecular formula C38H51FN6O6 and a molecular weight of 706.86 g/mol. Its IUPAC name is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
• PubChem CID: 172723078
• Molecular Formula: C38H51FN6O6
• Molecular Weight: 706.86 g/mol
• Exact Mass: 706.39
• IUPAC Name: (2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
• SMILES: CC=CN(CC(=O)N[C@](C)(C(=O)N(Cc1cccc(F)n1)CC(OCC)OCC)c1ccc(OC(C)(C)C)cc1)NC(=O)NCc1ccccc1
• InChI: InChI=1S/C38H51FN6O6/c1-8-23-45(43-36(48)40-24-28-15-12-11-13-16-28)26-33(46)42-38(7,29-19-21-31(22-20-29)51-37(4,5)6)35(47)44(27-34(49-9-2)50-10-3)25-30-17-14-18-32(39)41-30/h8,11-23,34H,9-10,24-27H2,1-7H3,(H,42,46)(H2,40,43,48)/t38-/m0/s1
• InChIKey: GTXMYTUCQYSBSB-LHEWISCISA-N
• XLogP: 5.41
• TPSA: 134.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.86
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The IUPAC name of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (CID 172723078) is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

What is the SMILES notation for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The canonical SMILES for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is CC=CN(CC(=O)N[C@](C)(C(=O)N(Cc1cccc(F)n1)CC(OCC)OCC)c1ccc(OC(C)(C)C)cc1)NC(=O)NCc1ccccc1.

What is the InChIKey of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The InChIKey is GTXMYTUCQYSBSB-LHEWISCISA-N. The full InChI is InChI=1S/C38H51FN6O6/c1-8-23-45(43-36(48)40-24-28-15-12-11-13-16-28)26-33(46)42-38(7,29-19-21-31(22-20-29)51-37(4,5)6)35(47)44(27-34(49-9-2)50-10-3)25-30-17-14-18-32(39)41-30/h8,11-23,34H,9-10,24-27H2,1-7H3,(H,42,46)(H2,40,43,48)/t38-/m0/s1.

What are the key properties of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

(2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide has a molecular weight of 706.86 g/mol, XLogP of 5.41, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is sourced from PubChem (CID 172723078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).