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

C47H68FN9O6 — CID 118162457

About (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[6-[3-(4-ethylpiperazin-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-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (PubChem CID 118162457) has the molecular formula C47H68FN9O6 and a molecular weight of 874.12 g/mol. Its IUPAC name is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[6-[3-(4-ethylpiperazin-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-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
• PubChem CID: 118162457
• Molecular Formula: C47H68FN9O6
• Molecular Weight: 874.12 g/mol
• Exact Mass: 873.53
• IUPAC Name: (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[6-[3-(4-ethylpiperazin-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(N3CCN(CC)CC3)C2)n1)CC(OCC)OCC)NC(=O)NCc1ccccc1
• InChI: InChI=1S/C47H68FN9O6/c1-8-23-57(52-46(60)49-29-36-15-13-12-14-16-36)33-42(58)51-41(28-35-17-20-39(21-18-35)63-47(5,6)7)45(59)56(34-43(61-10-3)62-11-4)30-37-19-22-40(48)44(50-37)55-31-38(32-55)54-26-24-53(9-2)25-27-54/h8,12-22,38,41,43H,1,9-11,23-34H2,2-7H3,(H,51,58)(H2,49,52,60)/t41-/m0/s1
• InChIKey: NKXYLZWLXCALDO-RWYGWLOXSA-N
• XLogP: 4.58
• TPSA: 144.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.12
LogP ≤ 5	4.58
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-ethylpiperazin-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-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (CID 118162457) is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[6-[3-(4-ethylpiperazin-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-ethylpiperazin-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-ethylpiperazin-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(N3CCN(CC)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-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The InChIKey is NKXYLZWLXCALDO-RWYGWLOXSA-N. The full InChI is InChI=1S/C47H68FN9O6/c1-8-23-57(52-46(60)49-29-36-15-13-12-14-16-36)33-42(58)51-41(28-35-17-20-39(21-18-35)63-47(5,6)7)45(59)56(34-43(61-10-3)62-11-4)30-37-19-22-40(48)44(50-37)55-31-38(32-55)54-26-24-53(9-2)25-27-54/h8,12-22,38,41,43H,1,9-11,23-34H2,2-7H3,(H,51,58)(H2,49,52,60)/t41-/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-ethylpiperazin-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-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide has a molecular weight of 874.12 g/mol, XLogP of 4.58, 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-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is sourced from PubChem (CID 118162457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).