(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

C48H70FN9O6 — CID 118162556

About (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (PubChem CID 118162556) has the molecular formula C48H70FN9O6 and a molecular weight of 888.14 g/mol. Its IUPAC name is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
• PubChem CID: 118162556
• Molecular Formula: C48H70FN9O6
• Molecular Weight: 888.14 g/mol
• Exact Mass: 887.54
• IUPAC Name: (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
• SMILES: C=CCN(CC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1ccc(F)c(N2CC(N3CCC(N(C)C)CC3)C2)n1)CC(OCC)OCC)NC(=O)NCc1ccccc1
• InChI: InChI=1S/C48H70FN9O6/c1-9-25-58(53-47(61)50-29-36-15-13-12-14-16-36)33-43(59)52-42(28-35-17-20-40(21-18-35)64-48(4,5)6)46(60)57(34-44(62-10-2)63-11-3)30-37-19-22-41(49)45(51-37)56-31-39(32-56)55-26-23-38(24-27-55)54(7)8/h9,12-22,38-39,42,44H,1,10-11,23-34H2,2-8H3,(H,52,59)(H2,50,53,61)/t42-/m0/s1
• InChIKey: QRVKREFDXUNYNJ-WBCKFURZSA-N
• XLogP: 4.97
• TPSA: 144.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.14
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The IUPAC name of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (CID 118162556) is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

What is the SMILES notation for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The canonical SMILES for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is C=CCN(CC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1ccc(F)c(N2CC(N3CCC(N(C)C)CC3)C2)n1)CC(OCC)OCC)NC(=O)NCc1ccccc1.

What is the InChIKey of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The InChIKey is QRVKREFDXUNYNJ-WBCKFURZSA-N. The full InChI is InChI=1S/C48H70FN9O6/c1-9-25-58(53-47(61)50-29-36-15-13-12-14-16-36)33-43(59)52-42(28-35-17-20-40(21-18-35)64-48(4,5)6)46(60)57(34-44(62-10-2)63-11-3)30-37-19-22-41(49)45(51-37)56-31-39(32-56)55-26-23-38(24-27-55)54(7)8/h9,12-22,38-39,42,44H,1,10-11,23-34H2,2-8H3,(H,52,59)(H2,50,53,61)/t42-/m0/s1.

What are the key properties of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide has a molecular weight of 888.14 g/mol, XLogP of 4.97, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is sourced from PubChem (CID 118162556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).