(2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide

C41H47F3N6O6 — CID 172708467

IUPAC(2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide
SMILESCC=CN(CC(=O)N[C@](C)(C(=O)N(Cc1cccc(F)n1)CC(OCC)OCC)c1c(F)cc(OCc2ccccc2)cc1F)NC(=O)NCc1ccccc1
InChIInChI=1S/C41H47F3N6O6/c1-5-21-50(48-40(53)45-24-29-15-10-8-11-16-29)26-36(51)47-41(4,38-33(42)22-32(23-34(38)43)56-28-30-17-12-9-13-18-30)39(52)49(27-37(54-6-2)55-7-3)25-31-19-14-20-35(44)46-31/h5,8-23,37H,6-7,24-28H2,1-4H3,(H,47,51)(H2,45,48,53)/t41-/m0/s1
InChIKeyDXMDRKBPKSBEGX-RWYGWLOXSA-N
MW776.86 g/mol
LogP6.09
Rot. Bonds20

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

(2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide (PubChem CID 172708467) has the molecular formula C41H47F3N6O6 and a molecular weight of 776.86 g/mol. Its IUPAC name is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide
PubChem CID172708467
Molecular FormulaC41H47F3N6O6
Molecular Weight776.86 g/mol
Exact Mass776.35
IUPAC Name(2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide
SMILESCC=CN(CC(=O)N[C@](C)(C(=O)N(Cc1cccc(F)n1)CC(OCC)OCC)c1c(F)cc(OCc2ccccc2)cc1F)NC(=O)NCc1ccccc1
InChIInChI=1S/C41H47F3N6O6/c1-5-21-50(48-40(53)45-24-29-15-10-8-11-16-29)26-36(51)47-41(4,38-33(42)22-32(23-34(38)43)56-28-30-17-12-9-13-18-30)39(52)49(27-37(54-6-2)55-7-3)25-31-19-14-20-35(44)46-31/h5,8-23,37H,6-7,24-28H2,1-4H3,(H,47,51)(H2,45,48,53)/t41-/m0/s1
InChIKeyDXMDRKBPKSBEGX-RWYGWLOXSA-N
XLogP6.09
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.86
LogP ≤ 56.09
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-ethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide
CID 11699078
(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
9H-fluoren-9-ylmethyl N-((1S)-2-(4-(benzyloxy)-2-fluorophenyl)-1-((2,2-diethoxyethyl)((6-fluoropyridin-2-yl)methyl)carbamoyl)ethyl)carbamate
CID 118162419
(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
9H-Fluoren-9-ylmethyl N-((1S)-2-(4-(tert-butoxy)phenyl)-1-((2,2-diethoxyethyl)((6-fluoropyridin-2-yl)methyl)carbamoyl)ethyl)carbamate
CID 118162494
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide?
The IUPAC name of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide (CID 172708467) is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide is CC=CN(CC(=O)N[C@](C)(C(=O)N(Cc1cccc(F)n1)CC(OCC)OCC)c1c(F)cc(OCc2ccccc2)cc1F)NC(=O)NCc1ccccc1.
What is the InChIKey of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide?
The InChIKey is DXMDRKBPKSBEGX-RWYGWLOXSA-N. The full InChI is InChI=1S/C41H47F3N6O6/c1-5-21-50(48-40(53)45-24-29-15-10-8-11-16-29)26-36(51)47-41(4,38-33(42)22-32(23-34(38)43)56-28-30-17-12-9-13-18-30)39(52)49(27-37(54-6-2)55-7-3)25-31-19-14-20-35(44)46-31/h5,8-23,37H,6-7,24-28H2,1-4H3,(H,47,51)(H2,45,48,53)/t41-/m0/s1.
What are the key properties of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide?
(2S)-2-[[2-[(benzylcarbamoylamino)-prop-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide has a molecular weight of 776.86 g/mol, XLogP of 6.09, 20 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-1-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide is sourced from PubChem (CID 172708467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).