propyl 2-[[[2-[[(6S)-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]methyl-phenoxyphosphanyl]amino]acetate

C32H40N3O5PS — CID 168982126

IUPACpropyl 2-[[[2-[[(6S)-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]methyl-phenoxyphosphanyl]amino]acetate
SMILESCCCOC(=O)CNP(Cc1ccc2sc(C(=O)N[C@H]3CCC(C)CC4CCCN4C3=O)cc2c1)Oc1ccccc1
InChIInChI=1S/C32H40N3O5PS/c1-3-16-39-30(36)20-33-41(40-26-9-5-4-6-10-26)21-23-12-14-28-24(18-23)19-29(42-28)31(37)34-27-13-11-22(2)17-25-8-7-15-35(25)32(27)38/h4-6,9-10,12,14,18-19,22,25,27,33H,3,7-8,11,13,15-17,20-21H2,1-2H3,(H,34,37)/t22?,25?,27-,41?/m0/s1
InChIKeyLAMVBPPPPWHKOJ-FEGMSOLNSA-N
MW609.73 g/mol
LogP6.24
Rot. Bonds11

About propyl 2-[[[2-[[(6S)-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]methyl-phenoxyphosphanyl]amino]acetate

propyl 2-[[[2-[[(6S)-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]methyl-phenoxyphosphanyl]amino]acetate (PubChem CID 168982126) has the molecular formula C32H40N3O5PS and a molecular weight of 609.73 g/mol. Its IUPAC name is propyl 2-[[[2-[[(6S)-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]methyl-phenoxyphosphanyl]amino]acetate.

Molecular Properties

Compound Namepropyl 2-[[[2-[[(6S)-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]methyl-phenoxyphosphanyl]amino]acetate
PubChem CID168982126
Molecular FormulaC32H40N3O5PS
Molecular Weight609.73 g/mol
Exact Mass609.24
IUPAC Namepropyl 2-[[[2-[[(6S)-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]methyl-phenoxyphosphanyl]amino]acetate
SMILESCCCOC(=O)CNP(Cc1ccc2sc(C(=O)N[C@H]3CCC(C)CC4CCCN4C3=O)cc2c1)Oc1ccccc1
InChIInChI=1S/C32H40N3O5PS/c1-3-16-39-30(36)20-33-41(40-26-9-5-4-6-10-26)21-23-12-14-28-24(18-23)19-29(42-28)31(37)34-27-13-11-22(2)17-25-8-7-15-35(25)32(27)38/h4-6,9-10,12,14,18-19,22,25,27,33H,3,7-8,11,13,15-17,20-21H2,1-2H3,(H,34,37)/t22?,25?,27-,41?/m0/s1
InChIKeyLAMVBPPPPWHKOJ-FEGMSOLNSA-N
XLogP6.24
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propyl 2-[[[2-[[(6S)-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]methyl-phenoxyphosphanyl]amino]acetate with MolForge

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Related Compounds

5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid
CID 168981541
propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate
CID 168980795
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,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
prop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate
CID 178108412
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
5-[[(2-butoxycarbonylpyrrolidin-1-yl)-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 178108581
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
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
1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;methanamine;2-methylpropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]-3-methylbutanoate;3-pyridin-3-ylazetidine-1-carbaldehyde
CID 168981055
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

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[[2-[[(6S)-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]methyl-phenoxyphosphanyl]amino]acetate?
The IUPAC name of propyl 2-[[[2-[[(6S)-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]methyl-phenoxyphosphanyl]amino]acetate (CID 168982126) is propyl 2-[[[2-[[(6S)-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]methyl-phenoxyphosphanyl]amino]acetate.
What is the SMILES notation for propyl 2-[[[2-[[(6S)-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]methyl-phenoxyphosphanyl]amino]acetate?
The canonical SMILES for propyl 2-[[[2-[[(6S)-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]methyl-phenoxyphosphanyl]amino]acetate is CCCOC(=O)CNP(Cc1ccc2sc(C(=O)N[C@H]3CCC(C)CC4CCCN4C3=O)cc2c1)Oc1ccccc1.
What is the InChIKey of propyl 2-[[[2-[[(6S)-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]methyl-phenoxyphosphanyl]amino]acetate?
The InChIKey is LAMVBPPPPWHKOJ-FEGMSOLNSA-N. The full InChI is InChI=1S/C32H40N3O5PS/c1-3-16-39-30(36)20-33-41(40-26-9-5-4-6-10-26)21-23-12-14-28-24(18-23)19-29(42-28)31(37)34-27-13-11-22(2)17-25-8-7-15-35(25)32(27)38/h4-6,9-10,12,14,18-19,22,25,27,33H,3,7-8,11,13,15-17,20-21H2,1-2H3,(H,34,37)/t22?,25?,27-,41?/m0/s1.
What are the key properties of propyl 2-[[[2-[[(6S)-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]methyl-phenoxyphosphanyl]amino]acetate?
propyl 2-[[[2-[[(6S)-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]methyl-phenoxyphosphanyl]amino]acetate has a molecular weight of 609.73 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[[2-[[(6S)-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]methyl-phenoxyphosphanyl]amino]acetate is sourced from PubChem (CID 168982126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).