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

C41H47ClF2N6O6 — CID 118176524

IUPAC(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide
SMILESC=CCN(CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1F)C(=O)N(Cc1ccc(F)c(Cl)n1)CC(OCC)OCC)NC(=O)NCc1ccccc1
InChIInChI=1S/C41H47ClF2N6O6/c1-4-21-50(48-41(53)45-24-29-13-9-7-10-14-29)26-37(51)47-36(22-31-17-19-33(23-35(31)44)56-28-30-15-11-8-12-16-30)40(52)49(27-38(54-5-2)55-6-3)25-32-18-20-34(43)39(42)46-32/h4,7-20,23,36,38H,1,5-6,21-22,24-28H2,2-3H3,(H,47,51)(H2,45,48,53)/t36-/m0/s1
InChIKeyWEGAKQJMRIYIKP-BHVANESWSA-N
MW793.31 g/mol
LogP5.95
Rot. Bonds22

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

(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide (PubChem CID 118176524) has the molecular formula C41H47ClF2N6O6 and a molecular weight of 793.31 g/mol. Its IUPAC name is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide
PubChem CID118176524
Molecular FormulaC41H47ClF2N6O6
Molecular Weight793.31 g/mol
Exact Mass792.32
IUPAC Name(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide
SMILESC=CCN(CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1F)C(=O)N(Cc1ccc(F)c(Cl)n1)CC(OCC)OCC)NC(=O)NCc1ccccc1
InChIInChI=1S/C41H47ClF2N6O6/c1-4-21-50(48-41(53)45-24-29-13-9-7-10-14-29)26-37(51)47-36(22-31-17-19-33(23-35(31)44)56-28-30-15-11-8-12-16-30)40(52)49(27-38(54-5-2)55-6-3)25-32-18-20-34(43)39(42)46-32/h4,7-20,23,36,38H,1,5-6,21-22,24-28H2,2-3H3,(H,47,51)(H2,45,48,53)/t36-/m0/s1
InChIKeyWEGAKQJMRIYIKP-BHVANESWSA-N
XLogP5.95
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.31
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6S,9aS)-N-benzyl-6-[(2,6-difluoro-4-phenylmethoxyphenyl)methyl]-8-[(6-fluoro-2-pyridinyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 118162399
(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[6-[3-[2-(dimethylamino)ethyl-methylamino]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide
CID 118162403
(2S)-2-Amino-3-(4-(tert-butoxy)phenyl)-N-(2,2-diethoxyethyl)-N-((6-fluoropyridin-2-yl)methyl)propanamide
CID 118162420
(2S)-2-amino-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide
CID 118162431
(6S,9aS)-N-Benzyl-6-((4-(benzyloxy)-2-fluorophenyl)methyl)-8-((6-fluoropyridin-2-yl)methyl)-4,7-dioxo-2-(prop-2-en-1-yl)-octahydro-1H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 118162441
(2S)-2-(2-(((Benzylcarbamoyl)amino)(prop-2-en-1-yl)amino)acetamido)-3-(4-(benzyloxy)-2-fluorophenyl)-N-(2,2-diethoxyethyl)-N-((6-fluoropyridin-2-yl)methyl)propanamide
CID 118162453
(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
(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide
CID 118162462
(2S)-2-(2-(((Benzylcarbamoyl)amino)(prop-2-en-1-yl)amino)acetamido)-3-(4-(tert-butoxy)phenyl)-N-(2,2-diethoxyethyl)-N-((6-fluoropyridin-2-yl)methyl)propanamide
CID 118162464
(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
(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide
CID 118162516
(2S)-2-Amino-3-(4-(benzyloxy)-2-fluorophenyl)-N-(2,2-diethoxyethyl)-N-((6-fluoropyridin-2-yl)methyl)propanamide
CID 118162542

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide (CID 118176524) is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide is C=CCN(CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1F)C(=O)N(Cc1ccc(F)c(Cl)n1)CC(OCC)OCC)NC(=O)NCc1ccccc1.
What is the InChIKey of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide?
The InChIKey is WEGAKQJMRIYIKP-BHVANESWSA-N. The full InChI is InChI=1S/C41H47ClF2N6O6/c1-4-21-50(48-41(53)45-24-29-13-9-7-10-14-29)26-37(51)47-36(22-31-17-19-33(23-35(31)44)56-28-30-15-11-8-12-16-30)40(52)49(27-38(54-5-2)55-6-3)25-32-18-20-34(43)39(42)46-32/h4,7-20,23,36,38H,1,5-6,21-22,24-28H2,2-3H3,(H,47,51)(H2,45,48,53)/t36-/m0/s1.
What are the key properties of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide?
(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide has a molecular weight of 793.31 g/mol, XLogP of 5.95, 22 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-2-enylamino]acetyl]amino]-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 118176524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).