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

C51H68FN9O7 — CID 118162475

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

(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide (PubChem CID 118162475) has the molecular formula C51H68FN9O7 and a molecular weight of 938.16 g/mol. Its IUPAC name is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide
• PubChem CID: 118162475
• Molecular Formula: C51H68FN9O7
• Molecular Weight: 938.16 g/mol
• Exact Mass: 937.52
• IUPAC Name: (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide
• SMILES: C=CCN(CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1F)C(=O)N(Cc1cccc(N2CC(N(C)CCN3CCOCC3)C2)n1)CC(OCC)OCC)NC(=O)NCc1ccccc1
• InChI: InChI=1S/C51H68FN9O7/c1-5-23-61(56-51(64)53-32-39-15-10-8-11-16-39)36-48(62)55-46(30-41-21-22-44(31-45(41)52)68-38-40-17-12-9-13-18-40)50(63)60(37-49(66-6-2)67-7-3)33-42-19-14-20-47(54-42)59-34-43(35-59)57(4)24-25-58-26-28-65-29-27-58/h5,8-22,31,43,46,49H,1,6-7,23-30,32-38H2,2-4H3,(H,55,62)(H2,53,56,64)/t46-/m0/s1
• InChIKey: CSGLCYVJTNTHIY-DXQCBLCSSA-N
• XLogP: 4.61
• TPSA: 153.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.16
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide?

The IUPAC name of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide (CID 118162475) is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide.

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

The canonical SMILES for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide is C=CCN(CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1F)C(=O)N(Cc1cccc(N2CC(N(C)CCN3CCOCC3)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)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide?

The InChIKey is CSGLCYVJTNTHIY-DXQCBLCSSA-N. The full InChI is InChI=1S/C51H68FN9O7/c1-5-23-61(56-51(64)53-32-39-15-10-8-11-16-39)36-48(62)55-46(30-41-21-22-44(31-45(41)52)68-38-40-17-12-9-13-18-40)50(63)60(37-49(66-6-2)67-7-3)33-42-19-14-20-47(54-42)59-34-43(35-59)57(4)24-25-58-26-28-65-29-27-58/h5,8-22,31,43,46,49H,1,6-7,23-30,32-38H2,2-4H3,(H,55,62)(H2,53,56,64)/t46-/m0/s1.

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

(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide has a molecular weight of 938.16 g/mol, XLogP of 4.61, 27 rotatable bonds, 3 hydrogen bond donors, and 12 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)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide is sourced from PubChem (CID 118162475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).