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

C44H54N7O8PS — CID 176805954

About 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

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 (PubChem CID 176805954) has the molecular formula C44H54N7O8PS and a molecular weight of 872.00 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176805954
• Molecular Formula: C44H54N7O8PS
• Molecular Weight: 872.00 g/mol
• Exact Mass: 871.35
• IUPAC Name: 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
• SMILES: CCCOC(=O)[C@H](C)NP(=O)(Cc1ccc2sc(C(=O)N[C@H]3CCC[C@H]4CC[C@@H](C(=O)N5CC(c6cncnc6N6CC[C@H]6COC)C5)N4C3=O)cc2c1)Oc1ccccc1
• InChI: InChI=1S/C44H54N7O8PS/c1-4-19-58-44(55)28(2)48-60(56,59-34-10-6-5-7-11-34)26-29-13-16-38-30(20-29)21-39(61-38)41(52)47-36-12-8-9-32-14-15-37(51(32)42(36)53)43(54)49-23-31(24-49)35-22-45-27-46-40(35)50-18-17-33(50)25-57-3/h5-7,10-11,13,16,20-22,27-28,31-33,36-37H,4,8-9,12,14-15,17-19,23-26H2,1-3H3,(H,47,52)(H,48,56)/t28-,32-,33-,36-,37-,60?/m0/s1
• InChIKey: HKIHJLUHGJZWKG-RGQLKILSSA-N
• XLogP: 5.89
• TPSA: 172.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.00
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCOC(=O)[C@H](C)NP(=O)(Cc1ccc2sc(C(=O)N[C@H]3CCC[C@H]4CC[C@@H](C(=O)N5CC(c6cncnc6N6CC[C@H]6COC)C5)N4C3=O)cc2c1)Oc1ccccc1.

What is the InChIKey of 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?

The InChIKey is HKIHJLUHGJZWKG-RGQLKILSSA-N. The full InChI is InChI=1S/C44H54N7O8PS/c1-4-19-58-44(55)28(2)48-60(56,59-34-10-6-5-7-11-34)26-29-13-16-38-30(20-29)21-39(61-38)41(52)47-36-12-8-9-32-14-15-37(51(32)42(36)53)43(54)49-23-31(24-49)35-22-45-27-46-40(35)50-18-17-33(50)25-57-3/h5-7,10-11,13,16,20-22,27-28,31-33,36-37H,4,8-9,12,14-15,17-19,23-26H2,1-3H3,(H,47,52)(H,48,56)/t28-,32-,33-,36-,37-,60?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 872.00 g/mol, XLogP of 5.89, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 176805954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).