propyl (2S)-2-[[[(R)-[2-[[(3S,9aS)-3-[(6R)-6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

C45H53FN5O8PS — CID 170049001

IUPACpropyl (2S)-2-[[[(R)-[2-[[(3S,9aS)-3-[(6R)-6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
SMILESCCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(=O)NCC3CCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6ccn(C)c(=O)c6)CC56CC6)N4C3=O)cc2c1
InChIInChI=1S/C45H53FN5O8PS/c1-4-21-58-44(56)28(2)48-60(57,59-35-11-6-5-7-12-35)40(46)30-13-16-37-32(22-30)23-38(61-37)41(53)47-26-31-9-8-10-34-14-15-36(51(34)42(31)54)43(55)50-27-33(25-45(50)18-19-45)29-17-20-49(3)39(52)24-29/h5-7,11-13,16-17,20,22-24,28,31,33-34,36,40H,4,8-10,14-15,18-19,21,25-27H2,1-3H3,(H,47,53)(H,48,57)/t28-,31?,33-,34-,36-,40+,60?/m0/s1
InChIKeyDJWRPIYJFAOQRX-RXFLULPPSA-N
MW873.98 g/mol
LogP7.21
Rot. Bonds14

About propyl (2S)-2-[[[(R)-[2-[[(3S,9aS)-3-[(6R)-6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

propyl (2S)-2-[[[(R)-[2-[[(3S,9aS)-3-[(6R)-6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 170049001) has the molecular formula C45H53FN5O8PS and a molecular weight of 873.98 g/mol. Its IUPAC name is propyl (2S)-2-[[[(R)-[2-[[(3S,9aS)-3-[(6R)-6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropyl (2S)-2-[[[(R)-[2-[[(3S,9aS)-3-[(6R)-6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
PubChem CID170049001
Molecular FormulaC45H53FN5O8PS
Molecular Weight873.98 g/mol
Exact Mass873.33
IUPAC Namepropyl (2S)-2-[[[(R)-[2-[[(3S,9aS)-3-[(6R)-6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
SMILESCCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(=O)NCC3CCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6ccn(C)c(=O)c6)CC56CC6)N4C3=O)cc2c1
InChIInChI=1S/C45H53FN5O8PS/c1-4-21-58-44(56)28(2)48-60(57,59-35-11-6-5-7-12-35)40(46)30-13-16-37-32(22-30)23-38(61-37)41(53)47-26-31-9-8-10-34-14-15-36(51(34)42(31)54)43(55)50-27-33(25-45(50)18-19-45)29-17-20-49(3)39(52)24-29/h5-7,11-13,16-17,20,22-24,28,31,33-34,36,40H,4,8-10,14-15,18-19,21,25-27H2,1-3H3,(H,47,53)(H,48,57)/t28-,31?,33-,34-,36-,40+,60?/m0/s1
InChIKeyDJWRPIYJFAOQRX-RXFLULPPSA-N
XLogP7.21
TPSA156.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.98
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propyl (2S)-2-[[[(R)-[2-[[(3S,9aS)-3-[(6R)-6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methylcarbamoyl]-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,9aS)-3-[(6R)-6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propyl (2S)-2-[[[(R)-[2-[[(3S,9aS)-3-[(6R)-6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (CID 170049001) is propyl (2S)-2-[[[(R)-[2-[[(3S,9aS)-3-[(6R)-6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propyl (2S)-2-[[[(R)-[2-[[(3S,9aS)-3-[(6R)-6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propyl (2S)-2-[[[(R)-[2-[[(3S,9aS)-3-[(6R)-6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate is CCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(=O)NCC3CCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6ccn(C)c(=O)c6)CC56CC6)N4C3=O)cc2c1.
What is the InChIKey of propyl (2S)-2-[[[(R)-[2-[[(3S,9aS)-3-[(6R)-6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is DJWRPIYJFAOQRX-RXFLULPPSA-N. The full InChI is InChI=1S/C45H53FN5O8PS/c1-4-21-58-44(56)28(2)48-60(57,59-35-11-6-5-7-12-35)40(46)30-13-16-37-32(22-30)23-38(61-37)41(53)47-26-31-9-8-10-34-14-15-36(51(34)42(31)54)43(55)50-27-33(25-45(50)18-19-45)29-17-20-49(3)39(52)24-29/h5-7,11-13,16-17,20,22-24,28,31,33-34,36,40H,4,8-10,14-15,18-19,21,25-27H2,1-3H3,(H,47,53)(H,48,57)/t28-,31?,33-,34-,36-,40+,60?/m0/s1.
What are the key properties of propyl (2S)-2-[[[(R)-[2-[[(3S,9aS)-3-[(6R)-6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?
propyl (2S)-2-[[[(R)-[2-[[(3S,9aS)-3-[(6R)-6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 873.98 g/mol, XLogP of 7.21, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-[[[(R)-[2-[[(3S,9aS)-3-[(6R)-6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170049001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).