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

C41H48N5O7PS — CID 168980609

IUPACpropyl (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
SMILESCCCOC(=O)[C@H](C)NP(=O)(Cc1ccc2sc(C(=O)N[C@H]3CCC[C@H]4CC[C@@H](C(=O)N5CCC(c6cccnc6)C5)N4C3=O)cc2c1)Oc1ccccc1
InChIInChI=1S/C41H48N5O7PS/c1-3-21-52-41(50)27(2)44-54(51,53-33-11-5-4-6-12-33)26-28-14-17-36-31(22-28)23-37(55-36)38(47)43-34-13-7-10-32-15-16-35(46(32)39(34)48)40(49)45-20-18-30(25-45)29-9-8-19-42-24-29/h4-6,8-9,11-12,14,17,19,22-24,27,30,32,34-35H,3,7,10,13,15-16,18,20-21,25-26H2,1-2H3,(H,43,47)(H,44,51)/t27-,30?,32-,34-,35-,54?/m0/s1
InChIKeyNCFDJQADUDQWQD-KCNZMJONSA-N
MW785.90 g/mol
LogP6.66
Rot. Bonds13

About 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

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 (PubChem CID 168980609) has the molecular formula C41H48N5O7PS and a molecular weight of 785.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropyl (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
PubChem CID168980609
Molecular FormulaC41H48N5O7PS
Molecular Weight785.90 g/mol
Exact Mass785.30
IUPAC Namepropyl (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
SMILESCCCOC(=O)[C@H](C)NP(=O)(Cc1ccc2sc(C(=O)N[C@H]3CCC[C@H]4CC[C@@H](C(=O)N5CCC(c6cccnc6)C5)N4C3=O)cc2c1)Oc1ccccc1
InChIInChI=1S/C41H48N5O7PS/c1-3-21-52-41(50)27(2)44-54(51,53-33-11-5-4-6-12-33)26-28-14-17-36-31(22-28)23-37(55-36)38(47)43-34-13-7-10-32-15-16-35(46(32)39(34)48)40(49)45-20-18-30(25-45)29-9-8-19-42-24-29/h4-6,8-9,11-12,14,17,19,22-24,27,30,32,34-35H,3,7,10,13,15-16,18,20-21,25-26H2,1-2H3,(H,43,47)(H,44,51)/t27-,30?,32-,34-,35-,54?/m0/s1
InChIKeyNCFDJQADUDQWQD-KCNZMJONSA-N
XLogP6.66
TPSA147.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.90
LogP ≤ 56.66
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-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 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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOC(=O)[C@H](C)NP(=O)(Cc1ccc2sc(C(=O)N[C@H]3CCC[C@H]4CC[C@@H](C(=O)N5CCC(c6cccnc6)C5)N4C3=O)cc2c1)Oc1ccccc1.
What is the InChIKey of 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?
The InChIKey is NCFDJQADUDQWQD-KCNZMJONSA-N. The full InChI is InChI=1S/C41H48N5O7PS/c1-3-21-52-41(50)27(2)44-54(51,53-33-11-5-4-6-12-33)26-28-14-17-36-31(22-28)23-37(55-36)38(47)43-34-13-7-10-32-15-16-35(46(32)39(34)48)40(49)45-20-18-30(25-45)29-9-8-19-42-24-29/h4-6,8-9,11-12,14,17,19,22-24,27,30,32,34-35H,3,7,10,13,15-16,18,20-21,25-26H2,1-2H3,(H,43,47)(H,44,51)/t27-,30?,32-,34-,35-,54?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 785.90 g/mol, XLogP of 6.66, 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-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 is sourced from PubChem (CID 168980609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).