(2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-N-[2-(methylamino)ethyl]-3-pyridin-4-ylpropanamide;N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxamide;1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxylic acid;methyl 3-formyl-1H-indole-6-carboxylate

C92H95Cl4F4N15O10 — CID 158083137

About (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-N-[2-(methylamino)ethyl]-3-pyridin-4-ylpropanamide;N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxamide;1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxylic acid;methyl 3-formyl-1H-indole-6-carboxylate

(2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-N-[2-(methylamino)ethyl]-3-pyridin-4-ylpropanamide;N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxamide;1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxylic acid;methyl 3-formyl-1H-indole-6-carboxylate (PubChem CID 158083137) has the molecular formula C92H95Cl4F4N15O10 and a molecular weight of 1788.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-N-[2-(methylamino)ethyl]-3-pyridin-4-ylpropanamide;N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxamide;1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxylic acid;methyl 3-formyl-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-N-[2-(methylamino)ethyl]-3-pyridin-4-ylpropanamide;N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxamide;1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxylic acid;methyl 3-formyl-1H-indole-6-carboxylate
• PubChem CID: 158083137
• Molecular Formula: C92H95Cl4F4N15O10
• Molecular Weight: 1788.67 g/mol
• Exact Mass: 1785.61
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-N-[2-(methylamino)ethyl]-3-pyridin-4-ylpropanamide;N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxamide;1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxylic acid;methyl 3-formyl-1H-indole-6-carboxylate
• SMILES: CNCCNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H](N)Cc1ccc(F)c(F)c1.COC(=O)c1ccc2c(C=O)c[nH]c2c1.NCCNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)c1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1.O=C(O)c1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1
• InChI: InChI=1S/C40H41Cl2F2N7O3.C21H20Cl2N2O2.C20H25F2N5O2.C11H9NO3/c41-31-4-3-5-32(42)30(31)24-51-23-28(22-50-16-1-2-17-50)29-8-7-27(21-37(29)51)38(52)48-36(20-26-6-9-33(43)34(44)18-26)40(54)49-35(39(53)47-15-12-45)19-25-10-13-46-14-11-25;22-18-4-3-5-19(23)17(18)13-25-12-15(11-24-8-1-2-9-24)16-7-6-14(21(26)27)10-20(16)25;1-24-8-9-26-20(29)18(12-13-4-6-25-7-5-13)27-19(28)17(23)11-14-2-3-15(21)16(22)10-14;1-15-11(14)7-2-3-9-8(6-13)5-12-10(9)4-7/h3-11,13-14,18,21,23,35-36H,1-2,12,15-17,19-20,22,24,45H2,(H,47,53)(H,48,52)(H,49,54);3-7,10,12H,1-2,8-9,11,13H2,(H,26,27);2-7,10,17-18,24H,8-9,11-12,23H2,1H3,(H,26,29)(H,27,28);2-6,12H,1H3/t35-,36-;;17-,18-;/m0.0./s1
• InChIKey: FNESRBUMFHFUJV-FZLRIFSDSA-N
• XLogP: 12.76
• TPSA: 348.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1788.67
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-N-[2-(methylamino)ethyl]-3-pyridin-4-ylpropanamide;N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxamide;1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxylic acid;methyl 3-formyl-1H-indole-6-carboxylate?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-N-[2-(methylamino)ethyl]-3-pyridin-4-ylpropanamide;N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxamide;1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxylic acid;methyl 3-formyl-1H-indole-6-carboxylate (CID 158083137) is (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-N-[2-(methylamino)ethyl]-3-pyridin-4-ylpropanamide;N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxamide;1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxylic acid;methyl 3-formyl-1H-indole-6-carboxylate.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-N-[2-(methylamino)ethyl]-3-pyridin-4-ylpropanamide;N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxamide;1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxylic acid;methyl 3-formyl-1H-indole-6-carboxylate?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-N-[2-(methylamino)ethyl]-3-pyridin-4-ylpropanamide;N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxamide;1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxylic acid;methyl 3-formyl-1H-indole-6-carboxylate is CNCCNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H](N)Cc1ccc(F)c(F)c1.COC(=O)c1ccc2c(C=O)c[nH]c2c1.NCCNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)c1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1.O=C(O)c1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-N-[2-(methylamino)ethyl]-3-pyridin-4-ylpropanamide;N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxamide;1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxylic acid;methyl 3-formyl-1H-indole-6-carboxylate?

The InChIKey is FNESRBUMFHFUJV-FZLRIFSDSA-N. The full InChI is InChI=1S/C40H41Cl2F2N7O3.C21H20Cl2N2O2.C20H25F2N5O2.C11H9NO3/c41-31-4-3-5-32(42)30(31)24-51-23-28(22-50-16-1-2-17-50)29-8-7-27(21-37(29)51)38(52)48-36(20-26-6-9-33(43)34(44)18-26)40(54)49-35(39(53)47-15-12-45)19-25-10-13-46-14-11-25;22-18-4-3-5-19(23)17(18)13-25-12-15(11-24-8-1-2-9-24)16-7-6-14(21(26)27)10-20(16)25;1-24-8-9-26-20(29)18(12-13-4-6-25-7-5-13)27-19(28)17(23)11-14-2-3-15(21)16(22)10-14;1-15-11(14)7-2-3-9-8(6-13)5-12-10(9)4-7/h3-11,13-14,18,21,23,35-36H,1-2,12,15-17,19-20,22,24,45H2,(H,47,53)(H,48,52)(H,49,54);3-7,10,12H,1-2,8-9,11,13H2,(H,26,27);2-7,10,17-18,24H,8-9,11-12,23H2,1H3,(H,26,29)(H,27,28);2-6,12H,1H3/t35-,36-;;17-,18-;/m0.0./s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-N-[2-(methylamino)ethyl]-3-pyridin-4-ylpropanamide;N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxamide;1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxylic acid;methyl 3-formyl-1H-indole-6-carboxylate?

(2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-N-[2-(methylamino)ethyl]-3-pyridin-4-ylpropanamide;N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxamide;1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxylic acid;methyl 3-formyl-1H-indole-6-carboxylate has a molecular weight of 1788.67 g/mol, XLogP of 12.76, 32 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-N-[2-(methylamino)ethyl]-3-pyridin-4-ylpropanamide;N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxamide;1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indole-6-carboxylic acid;methyl 3-formyl-1H-indole-6-carboxylate is sourced from PubChem (CID 158083137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).