propyl (2S)-2-[[[(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6R)-6-[4-(dimethylamino)-3-pyridinyl]-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

C47H56FN6O7PS — CID 176807883

About propyl (2S)-2-[[[(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6R)-6-[4-(dimethylamino)-3-pyridinyl]-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

propyl (2S)-2-[[[(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6R)-6-[4-(dimethylamino)-3-pyridinyl]-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 176807883) has the molecular formula C47H56FN6O7PS and a molecular weight of 899.04 g/mol. Its IUPAC name is propyl (2S)-2-[[[(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6R)-6-[4-(dimethylamino)-3-pyridinyl]-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propyl (2S)-2-[[[(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6R)-6-[4-(dimethylamino)-3-pyridinyl]-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 176807883
• Molecular Formula: C47H56FN6O7PS
• Molecular Weight: 899.04 g/mol
• Exact Mass: 898.37
• IUPAC Name: propyl (2S)-2-[[[(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6R)-6-[4-(dimethylamino)-3-pyridinyl]-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCOC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(=O)N[C@H]3C[C@@H]4C[C@@H]4C[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6cnccc6N(C)C)CC56CC6)N4C3=O)cc2c1
• InChI: InChI=1S/C47H56FN6O7PS/c1-5-19-60-46(58)28(2)51-62(59,61-35-9-7-6-8-10-35)42(48)29-11-14-40-32(20-29)24-41(63-40)43(55)50-37-23-31-21-30(31)22-34-12-13-39(54(34)44(37)56)45(57)53-27-33(25-47(53)16-17-47)36-26-49-18-15-38(36)52(3)4/h6-11,14-15,18,20,24,26,28,30-31,33-34,37,39,42H,5,12-13,16-17,19,21-23,25,27H2,1-4H3,(H,50,55)(H,51,59)/t28-,30+,31-,33-,34+,37-,39-,42+,62-/m0/s1
• InChIKey: OJTYVELHZWONOT-VDSMWKIHSA-N
• XLogP: 7.97
• TPSA: 150.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.04
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[[[(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6R)-6-[4-(dimethylamino)-3-pyridinyl]-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propyl (2S)-2-[[[(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6R)-6-[4-(dimethylamino)-3-pyridinyl]-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (CID 176807883) is propyl (2S)-2-[[[(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6R)-6-[4-(dimethylamino)-3-pyridinyl]-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propyl (2S)-2-[[[(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6R)-6-[4-(dimethylamino)-3-pyridinyl]-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propyl (2S)-2-[[[(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6R)-6-[4-(dimethylamino)-3-pyridinyl]-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-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]4C[C@@H]4C[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6cnccc6N(C)C)CC56CC6)N4C3=O)cc2c1.

What is the InChIKey of propyl (2S)-2-[[[(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6R)-6-[4-(dimethylamino)-3-pyridinyl]-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is OJTYVELHZWONOT-VDSMWKIHSA-N. The full InChI is InChI=1S/C47H56FN6O7PS/c1-5-19-60-46(58)28(2)51-62(59,61-35-9-7-6-8-10-35)42(48)29-11-14-40-32(20-29)24-41(63-40)43(55)50-37-23-31-21-30(31)22-34-12-13-39(54(34)44(37)56)45(57)53-27-33(25-47(53)16-17-47)36-26-49-18-15-38(36)52(3)4/h6-11,14-15,18,20,24,26,28,30-31,33-34,37,39,42H,5,12-13,16-17,19,21-23,25,27H2,1-4H3,(H,50,55)(H,51,59)/t28-,30+,31-,33-,34+,37-,39-,42+,62-/m0/s1.

What are the key properties of propyl (2S)-2-[[[(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6R)-6-[4-(dimethylamino)-3-pyridinyl]-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

propyl (2S)-2-[[[(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6R)-6-[4-(dimethylamino)-3-pyridinyl]-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 899.04 g/mol, XLogP of 7.97, 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-[[(1R,3R,5S,7S,10S)-10-[(6R)-6-[4-(dimethylamino)-3-pyridinyl]-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 176807883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).