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

C49H63F2N9O6 — CID 118176504

About (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide

(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide (PubChem CID 118176504) has the molecular formula C49H63F2N9O6 and a molecular weight of 912.10 g/mol. Its IUPAC name is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide
• PubChem CID: 118176504
• Molecular Formula: C49H63F2N9O6
• Molecular Weight: 912.10 g/mol
• Exact Mass: 911.49
• IUPAC Name: (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide
• SMILES: C=CCN(CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1F)C(=O)N(Cc1ccc(F)c(N2CC(N3CCN(C)CC3)C2)n1)CC(OCC)OCC)NC(=O)NCc1ccccc1
• InChI: InChI=1S/C49H63F2N9O6/c1-5-22-60(55-49(63)52-29-36-14-10-8-11-15-36)33-45(61)54-44(27-38-18-20-41(28-43(38)51)66-35-37-16-12-9-13-17-37)48(62)59(34-46(64-6-2)65-7-3)30-39-19-21-42(50)47(53-39)58-31-40(32-58)57-25-23-56(4)24-26-57/h5,8-21,28,40,44,46H,1,6-7,22-27,29-35H2,2-4H3,(H,54,61)(H2,52,55,63)/t44-/m0/s1
• InChIKey: OPVSSMNJCVJNNJ-SJARJILFSA-N
• XLogP: 4.73
• TPSA: 144.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.10
LogP ≤ 5	4.73
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-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide?

The IUPAC name of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide (CID 118176504) is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide.

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

The canonical SMILES for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide is C=CCN(CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1F)C(=O)N(Cc1ccc(F)c(N2CC(N3CCN(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-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide?

The InChIKey is OPVSSMNJCVJNNJ-SJARJILFSA-N. The full InChI is InChI=1S/C49H63F2N9O6/c1-5-22-60(55-49(63)52-29-36-14-10-8-11-15-36)33-45(61)54-44(27-38-18-20-41(28-43(38)51)66-35-37-16-12-9-13-17-37)48(62)59(34-46(64-6-2)65-7-3)30-39-19-21-42(50)47(53-39)58-31-40(32-58)57-25-23-56(4)24-26-57/h5,8-21,28,40,44,46H,1,6-7,22-27,29-35H2,2-4H3,(H,54,61)(H2,52,55,63)/t44-/m0/s1.

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

(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide has a molecular weight of 912.10 g/mol, XLogP of 4.73, 24 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-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 118176504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).