(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide;bis((2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide)

C78H89F6N9O13 — CID 163469145

IUPAC(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide;bis((2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide)
SMILESCOc1cccc2[nH]c(C(=O)C[C@@H](CC3CC3(F)F)C(=O)N[C@@H](C[C@@H]3CCCCC3=O)C(N)=O)cc12.COc1cccc2[nH]c(C(=O)C[C@@H](CC3CC3(F)F)C(=O)N[C@H](C#N)C[C@@H]3CCCCC3=O)cc12.COc1cccc2[nH]c(C(=O)C[C@@H](CC3CC3(F)F)C(=O)N[C@H](C#N)C[C@@H]3CCCCC3=O)cc12
InChIInChI=1S/C26H31F2N3O5.2C26H29F2N3O4/c1-36-23-8-4-6-18-17(23)12-19(30-18)22(33)11-15(9-16-13-26(16,27)28)25(35)31-20(24(29)34)10-14-5-2-3-7-21(14)32;2*1-35-24-8-4-6-20-19(24)12-21(31-20)23(33)11-16(9-17-13-26(17,27)28)25(34)30-18(14-29)10-15-5-2-3-7-22(15)32/h4,6,8,12,14-16,20,30H,2-3,5,7,9-11,13H2,1H3,(H2,29,34)(H,31,35);2*4,6,8,12,15-18,31H,2-3,5,7,9-11,13H2,1H3,(H,30,34)/t14-,15+,16?,20-;2*15-,16+,17?,18-/m000/s1
InChIKeyBVCWNJBGBQPBPW-NUIOBRNVSA-N
MW1474.61 g/mol
LogP12.67
Rot. Bonds31

About (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide;bis((2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide)

(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide;bis((2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide) (PubChem CID 163469145) has the molecular formula C78H89F6N9O13 and a molecular weight of 1474.61 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide;bis((2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide).

Molecular Properties

Compound Name(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide;bis((2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide)
PubChem CID163469145
Molecular FormulaC78H89F6N9O13
Molecular Weight1474.61 g/mol
Exact Mass1473.65
IUPAC Name(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide;bis((2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide)
SMILESCOc1cccc2[nH]c(C(=O)C[C@@H](CC3CC3(F)F)C(=O)N[C@@H](C[C@@H]3CCCCC3=O)C(N)=O)cc12.COc1cccc2[nH]c(C(=O)C[C@@H](CC3CC3(F)F)C(=O)N[C@H](C#N)C[C@@H]3CCCCC3=O)cc12.COc1cccc2[nH]c(C(=O)C[C@@H](CC3CC3(F)F)C(=O)N[C@H](C#N)C[C@@H]3CCCCC3=O)cc12
InChIInChI=1S/C26H31F2N3O5.2C26H29F2N3O4/c1-36-23-8-4-6-18-17(23)12-19(30-18)22(33)11-15(9-16-13-26(16,27)28)25(35)31-20(24(29)34)10-14-5-2-3-7-21(14)32;2*1-35-24-8-4-6-20-19(24)12-21(31-20)23(33)11-16(9-17-13-26(17,27)28)25(34)30-18(14-29)10-15-5-2-3-7-22(15)32/h4,6,8,12,14-16,20,30H,2-3,5,7,9-11,13H2,1H3,(H2,29,34)(H,31,35);2*4,6,8,12,15-18,31H,2-3,5,7,9-11,13H2,1H3,(H,30,34)/t14-,15+,16?,20-;2*15-,16+,17?,18-/m000/s1
InChIKeyBVCWNJBGBQPBPW-NUIOBRNVSA-N
XLogP12.67
TPSA355.45 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001474.61
LogP ≤ 512.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide;bis((2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide) with MolForge

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Related Compounds

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-cyanobenzoate
CID 146681158
N-((1S)-1-(((1S)-1-Cyano-2-((3S)-2-oxopyrrolidin-3-YL)ethyl)carbamoyl)-3-methyl-butyl)-4-methoxy-1H-indole-2-carboxamide
CID 156907357
acs.jmedchem.1c00409_ST.57
CID 73068450
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-fluorobenzoate
CID 91080811
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-cyanobenzoate
CID 143139071
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162021473
US11358953, Example 9
CID 162682051
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 164117798
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 164544158
acs.jmedchem.1c00409_ST.41
CID 73000520
acs.jmedchem.1c00409_ST.13
CID 73024995
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 91341701

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide;bis((2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide)?
The IUPAC name of (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide;bis((2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide) (CID 163469145) is (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide;bis((2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide).
What is the SMILES notation for (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide;bis((2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide)?
The canonical SMILES for (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide;bis((2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide) is COc1cccc2[nH]c(C(=O)C[C@@H](CC3CC3(F)F)C(=O)N[C@@H](C[C@@H]3CCCCC3=O)C(N)=O)cc12.COc1cccc2[nH]c(C(=O)C[C@@H](CC3CC3(F)F)C(=O)N[C@H](C#N)C[C@@H]3CCCCC3=O)cc12.COc1cccc2[nH]c(C(=O)C[C@@H](CC3CC3(F)F)C(=O)N[C@H](C#N)C[C@@H]3CCCCC3=O)cc12.
What is the InChIKey of (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide;bis((2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide)?
The InChIKey is BVCWNJBGBQPBPW-NUIOBRNVSA-N. The full InChI is InChI=1S/C26H31F2N3O5.2C26H29F2N3O4/c1-36-23-8-4-6-18-17(23)12-19(30-18)22(33)11-15(9-16-13-26(16,27)28)25(35)31-20(24(29)34)10-14-5-2-3-7-21(14)32;2*1-35-24-8-4-6-20-19(24)12-21(31-20)23(33)11-16(9-17-13-26(17,27)28)25(34)30-18(14-29)10-15-5-2-3-7-22(15)32/h4,6,8,12,14-16,20,30H,2-3,5,7,9-11,13H2,1H3,(H2,29,34)(H,31,35);2*4,6,8,12,15-18,31H,2-3,5,7,9-11,13H2,1H3,(H,30,34)/t14-,15+,16?,20-;2*15-,16+,17?,18-/m000/s1.
What are the key properties of (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide;bis((2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide)?
(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide;bis((2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide) has a molecular weight of 1474.61 g/mol, XLogP of 12.67, 31 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide;bis((2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide) is sourced from PubChem (CID 163469145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).