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

C42H49FN5O7PS — CID 176806401

IUPACpropyl (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
SMILESCCCOC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(=O)N[C@H]3C[C@@H](C)C[C@H]4CC[C@@H](C(=O)N5CC(c6cnccc6C)C5)N4C3=O)cc2c1
InChIInChI=1S/C42H49FN5O7PS/c1-5-17-54-42(52)27(4)46-56(53,55-32-9-7-6-8-10-32)38(43)28-11-14-36-29(20-28)21-37(57-36)39(49)45-34-19-25(2)18-31-12-13-35(48(31)40(34)50)41(51)47-23-30(24-47)33-22-44-16-15-26(33)3/h6-11,14-16,20-22,25,27,30-31,34-35,38H,5,12-13,17-19,23-24H2,1-4H3,(H,45,49)(H,46,53)/t25-,27-,31+,34-,35-,38+,56-/m0/s1
InChIKeyQFVDSDHNDUVZDS-YQDXHLGCSA-N
MW817.92 g/mol
LogP7.29
Rot. Bonds13

About 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

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 (PubChem CID 176806401) has the molecular formula C42H49FN5O7PS and a molecular weight of 817.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropyl (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
PubChem CID176806401
Molecular FormulaC42H49FN5O7PS
Molecular Weight817.92 g/mol
Exact Mass817.31
IUPAC Namepropyl (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
SMILESCCCOC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(=O)N[C@H]3C[C@@H](C)C[C@H]4CC[C@@H](C(=O)N5CC(c6cnccc6C)C5)N4C3=O)cc2c1
InChIInChI=1S/C42H49FN5O7PS/c1-5-17-54-42(52)27(4)46-56(53,55-32-9-7-6-8-10-32)38(43)28-11-14-36-29(20-28)21-37(57-36)39(49)45-34-19-25(2)18-31-12-13-35(48(31)40(34)50)41(51)47-23-30(24-47)33-22-44-16-15-26(33)3/h6-11,14-16,20-22,25,27,30-31,34-35,38H,5,12-13,17-19,23-24H2,1-4H3,(H,45,49)(H,46,53)/t25-,27-,31+,34-,35-,38+,56-/m0/s1
InChIKeyQFVDSDHNDUVZDS-YQDXHLGCSA-N
XLogP7.29
TPSA147.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.92
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(=O)N[C@H]3C[C@@H](C)C[C@H]4CC[C@@H](C(=O)N5CC(c6cnccc6C)C5)N4C3=O)cc2c1.
What is the InChIKey of 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?
The InChIKey is QFVDSDHNDUVZDS-YQDXHLGCSA-N. The full InChI is InChI=1S/C42H49FN5O7PS/c1-5-17-54-42(52)27(4)46-56(53,55-32-9-7-6-8-10-32)38(43)28-11-14-36-29(20-28)21-37(57-36)39(49)45-34-19-25(2)18-31-12-13-35(48(31)40(34)50)41(51)47-23-30(24-47)33-22-44-16-15-26(33)3/h6-11,14-16,20-22,25,27,30-31,34-35,38H,5,12-13,17-19,23-24H2,1-4H3,(H,45,49)(H,46,53)/t25-,27-,31+,34-,35-,38+,56-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 817.92 g/mol, XLogP of 7.29, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176806401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).