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

C36H46N5O7PS — CID 176805880

IUPACpropyl (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
SMILESCCCOC(=O)[C@H](C)NP(=O)(Cc1ccc2sc(C(=O)N[C@H]3CCC[C@H]4CC[C@@H](C(=O)N5CC(c6cccnc6)C5)N4C3=O)cc2c1)OCC
InChIInChI=1S/C36H46N5O7PS/c1-4-16-47-36(45)23(3)39-49(46,48-5-2)22-24-11-14-31-26(17-24)18-32(50-31)33(42)38-29-10-6-9-28-12-13-30(41(28)34(29)43)35(44)40-20-27(21-40)25-8-7-15-37-19-25/h7-8,11,14-15,17-19,23,27-30H,4-6,9-10,12-13,16,20-22H2,1-3H3,(H,38,42)(H,39,46)/t23-,28-,29-,30-,49?/m0/s1
InChIKeyLWEOWWRDADDPAG-RMJSFQHYSA-N
MW723.83 g/mol
LogP5.23
Rot. Bonds13

About 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

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 (PubChem CID 176805880) has the molecular formula C36H46N5O7PS and a molecular weight of 723.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropyl (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
PubChem CID176805880
Molecular FormulaC36H46N5O7PS
Molecular Weight723.83 g/mol
Exact Mass723.29
IUPAC Namepropyl (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
SMILESCCCOC(=O)[C@H](C)NP(=O)(Cc1ccc2sc(C(=O)N[C@H]3CCC[C@H]4CC[C@@H](C(=O)N5CC(c6cccnc6)C5)N4C3=O)cc2c1)OCC
InChIInChI=1S/C36H46N5O7PS/c1-4-16-47-36(45)23(3)39-49(46,48-5-2)22-24-11-14-31-26(17-24)18-32(50-31)33(42)38-29-10-6-9-28-12-13-30(41(28)34(29)43)35(44)40-20-27(21-40)25-8-7-15-37-19-25/h7-8,11,14-15,17-19,23,27-30H,4-6,9-10,12-13,16,20-22H2,1-3H3,(H,38,42)(H,39,46)/t23-,28-,29-,30-,49?/m0/s1
InChIKeyLWEOWWRDADDPAG-RMJSFQHYSA-N
XLogP5.23
TPSA147.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.83
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOC(=O)[C@H](C)NP(=O)(Cc1ccc2sc(C(=O)N[C@H]3CCC[C@H]4CC[C@@H](C(=O)N5CC(c6cccnc6)C5)N4C3=O)cc2c1)OCC.
What is the InChIKey of 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?
The InChIKey is LWEOWWRDADDPAG-RMJSFQHYSA-N. The full InChI is InChI=1S/C36H46N5O7PS/c1-4-16-47-36(45)23(3)39-49(46,48-5-2)22-24-11-14-31-26(17-24)18-32(50-31)33(42)38-29-10-6-9-28-12-13-30(41(28)34(29)43)35(44)40-20-27(21-40)25-8-7-15-37-19-25/h7-8,11,14-15,17-19,23,27-30H,4-6,9-10,12-13,16,20-22H2,1-3H3,(H,38,42)(H,39,46)/t23-,28-,29-,30-,49?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 723.83 g/mol, XLogP of 5.23, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176805880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).