propyl (2S)-2-[[[2-[[(1R,3R,5S,10S)-10-[3-(4-morpholin-4-yl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate

C46H55N6O8PS — CID 169219075

IUPACpropyl (2S)-2-[[[2-[[(1R,3R,5S,10S)-10-[3-(4-morpholin-4-yl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate
SMILESCCCOC(=O)[C@H](C)NP(=O)(Cc1ccc2sc(C(=O)NC3C[C@@H]4C[C@@H]4C[C@H]4CC[C@@H](C(=O)N5CC(c6cnccc6N6CCOCC6)C5)N4C3=O)cc2c1)Oc1ccccc1
InChIInChI=1S/C46H55N6O8PS/c1-3-17-59-46(56)29(2)49-61(57,60-36-7-5-4-6-8-36)28-30-9-12-41-33(20-30)24-42(62-41)43(53)48-38-23-32-21-31(32)22-35-10-11-40(52(35)44(38)54)45(55)51-26-34(27-51)37-25-47-14-13-39(37)50-15-18-58-19-16-50/h4-9,12-14,20,24-25,29,31-32,34-35,38,40H,3,10-11,15-19,21-23,26-28H2,1-2H3,(H,48,53)(H,49,57)/t29-,31+,32-,35+,38?,40-,61?/m0/s1
InChIKeyKPQMKWKQKFQFPT-BSOJXJCGSA-N
MW883.02 g/mol
LogP6.35
Rot. Bonds14

About propyl (2S)-2-[[[2-[[(1R,3R,5S,10S)-10-[3-(4-morpholin-4-yl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate

propyl (2S)-2-[[[2-[[(1R,3R,5S,10S)-10-[3-(4-morpholin-4-yl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 169219075) has the molecular formula C46H55N6O8PS and a molecular weight of 883.02 g/mol. Its IUPAC name is propyl (2S)-2-[[[2-[[(1R,3R,5S,10S)-10-[3-(4-morpholin-4-yl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropyl (2S)-2-[[[2-[[(1R,3R,5S,10S)-10-[3-(4-morpholin-4-yl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate
PubChem CID169219075
Molecular FormulaC46H55N6O8PS
Molecular Weight883.02 g/mol
Exact Mass882.35
IUPAC Namepropyl (2S)-2-[[[2-[[(1R,3R,5S,10S)-10-[3-(4-morpholin-4-yl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate
SMILESCCCOC(=O)[C@H](C)NP(=O)(Cc1ccc2sc(C(=O)NC3C[C@@H]4C[C@@H]4C[C@H]4CC[C@@H](C(=O)N5CC(c6cnccc6N6CCOCC6)C5)N4C3=O)cc2c1)Oc1ccccc1
InChIInChI=1S/C46H55N6O8PS/c1-3-17-59-46(56)29(2)49-61(57,60-36-7-5-4-6-8-36)28-30-9-12-41-33(20-30)24-42(62-41)43(53)48-38-23-32-21-31(32)22-35-10-11-40(52(35)44(38)54)45(55)51-26-34(27-51)37-25-47-14-13-39(37)50-15-18-58-19-16-50/h4-9,12-14,20,24-25,29,31-32,34-35,38,40H,3,10-11,15-19,21-23,26-28H2,1-2H3,(H,48,53)(H,49,57)/t29-,31+,32-,35+,38?,40-,61?/m0/s1
InChIKeyKPQMKWKQKFQFPT-BSOJXJCGSA-N
XLogP6.35
TPSA159.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.02
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propyl (2S)-2-[[[2-[[(1R,3R,5S,10S)-10-[3-(4-morpholin-4-yl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

propan-2-yl (2S)-2-[[[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate
CID 169219382
propyl (2S)-2-[[[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylpyrrolidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate
CID 168980609
propyl (2S)-2-[[[2-[[(3S,6S,9aS)-3-[3-[4-[(2S)-2-(methoxymethyl)azetidin-1-yl]pyrimidin-5-yl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate
CID 176805954
propyl (2S)-2-[[[[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
CID 176807886
propyl (2S)-2-[[[2-[[(3S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate
CID 168980567
propyl (2S)-2-[[[(R)-[2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
CID 176805977
propyl (2S)-2-[[[(S)-[2-[[(3S,6S,8R,9aR)-8-methyl-3-[3-(4-methyl-3-pyridinyl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
CID 176805757
propyl (2S)-2-[[[(R)-[2-[[(3S,6S,8R,9aR)-8-methyl-3-[3-(4-methyl-3-pyridinyl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
CID 176806401
propyl (2S)-2-[[[(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-cyanoazetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
CID 176806184
propyl (2S)-2-[[[[2-[[(3S,6S,9R,10aR)-3-[3-(4-methoxy-3-pyridinyl)azetidine-1-carbonyl]-9-methyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
CID 169219071
propyl (2S)-2-[[[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-ethoxyphosphoryl]amino]propanoate
CID 176805880
[(S)-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176807889

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[[[2-[[(1R,3R,5S,10S)-10-[3-(4-morpholin-4-yl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propyl (2S)-2-[[[2-[[(1R,3R,5S,10S)-10-[3-(4-morpholin-4-yl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate (CID 169219075) is propyl (2S)-2-[[[2-[[(1R,3R,5S,10S)-10-[3-(4-morpholin-4-yl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propyl (2S)-2-[[[2-[[(1R,3R,5S,10S)-10-[3-(4-morpholin-4-yl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propyl (2S)-2-[[[2-[[(1R,3R,5S,10S)-10-[3-(4-morpholin-4-yl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate is CCCOC(=O)[C@H](C)NP(=O)(Cc1ccc2sc(C(=O)NC3C[C@@H]4C[C@@H]4C[C@H]4CC[C@@H](C(=O)N5CC(c6cnccc6N6CCOCC6)C5)N4C3=O)cc2c1)Oc1ccccc1.
What is the InChIKey of propyl (2S)-2-[[[2-[[(1R,3R,5S,10S)-10-[3-(4-morpholin-4-yl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate?
The InChIKey is KPQMKWKQKFQFPT-BSOJXJCGSA-N. The full InChI is InChI=1S/C46H55N6O8PS/c1-3-17-59-46(56)29(2)49-61(57,60-36-7-5-4-6-8-36)28-30-9-12-41-33(20-30)24-42(62-41)43(53)48-38-23-32-21-31(32)22-35-10-11-40(52(35)44(38)54)45(55)51-26-34(27-51)37-25-47-14-13-39(37)50-15-18-58-19-16-50/h4-9,12-14,20,24-25,29,31-32,34-35,38,40H,3,10-11,15-19,21-23,26-28H2,1-2H3,(H,48,53)(H,49,57)/t29-,31+,32-,35+,38?,40-,61?/m0/s1.
What are the key properties of propyl (2S)-2-[[[2-[[(1R,3R,5S,10S)-10-[3-(4-morpholin-4-yl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate?
propyl (2S)-2-[[[2-[[(1R,3R,5S,10S)-10-[3-(4-morpholin-4-yl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 883.02 g/mol, XLogP of 6.35, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-[[[2-[[(1R,3R,5S,10S)-10-[3-(4-morpholin-4-yl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 169219075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).