propan-2-yl (2S)-2-[[[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate

C42H52N5O9PS — CID 169219382

IUPACpropan-2-yl (2S)-2-[[[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)N[P@@](=O)(Cc1ccc2sc(C(=O)N[C@H]3C[C@@H]4C[C@@H]4C[C@H]4CC[C@@H](C(=O)N5CC(C(=O)N6CCOCC6)C5)N4C3=O)cc2c1)Oc1ccccc1
InChIInChI=1S/C42H52N5O9PS/c1-25(2)55-42(52)26(3)44-57(53,56-33-7-5-4-6-8-33)24-27-9-12-36-30(17-27)21-37(58-36)38(48)43-34-20-29-18-28(29)19-32-10-11-35(47(32)40(34)50)41(51)46-22-31(23-46)39(49)45-13-15-54-16-14-45/h4-9,12,17,21,25-26,28-29,31-32,34-35H,10-11,13-16,18-20,22-24H2,1-3H3,(H,43,48)(H,44,53)/t26-,28+,29-,32+,34-,35-,57+/m0/s1
InChIKeyPAZRLQXXPVUNHV-VTWSMXQWSA-N
MW833.94 g/mol
LogP4.81
Rot. Bonds12

About propan-2-yl (2S)-2-[[[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 169219382) has the molecular formula C42H52N5O9PS and a molecular weight of 833.94 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate
PubChem CID169219382
Molecular FormulaC42H52N5O9PS
Molecular Weight833.94 g/mol
Exact Mass833.32
IUPAC Namepropan-2-yl (2S)-2-[[[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)N[P@@](=O)(Cc1ccc2sc(C(=O)N[C@H]3C[C@@H]4C[C@@H]4C[C@H]4CC[C@@H](C(=O)N5CC(C(=O)N6CCOCC6)C5)N4C3=O)cc2c1)Oc1ccccc1
InChIInChI=1S/C42H52N5O9PS/c1-25(2)55-42(52)26(3)44-57(53,56-33-7-5-4-6-8-33)24-27-9-12-36-30(17-27)21-37(58-36)38(48)43-34-20-29-18-28(29)19-32-10-11-35(47(32)40(34)50)41(51)46-22-31(23-46)39(49)45-13-15-54-16-14-45/h4-9,12,17,21,25-26,28-29,31-32,34-35H,10-11,13-16,18-20,22-24H2,1-3H3,(H,43,48)(H,44,53)/t26-,28+,29-,32+,34-,35-,57+/m0/s1
InChIKeyPAZRLQXXPVUNHV-VTWSMXQWSA-N
XLogP4.81
TPSA163.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500833.94
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-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 propan-2-yl (2S)-2-[[[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)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 169219382) is propan-2-yl (2S)-2-[[[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@@](=O)(Cc1ccc2sc(C(=O)N[C@H]3C[C@@H]4C[C@@H]4C[C@H]4CC[C@@H](C(=O)N5CC(C(=O)N6CCOCC6)C5)N4C3=O)cc2c1)Oc1ccccc1.
What is the InChIKey of propan-2-yl (2S)-2-[[[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate?
The InChIKey is PAZRLQXXPVUNHV-VTWSMXQWSA-N. The full InChI is InChI=1S/C42H52N5O9PS/c1-25(2)55-42(52)26(3)44-57(53,56-33-7-5-4-6-8-33)24-27-9-12-36-30(17-27)21-37(58-36)38(48)43-34-20-29-18-28(29)19-32-10-11-35(47(32)40(34)50)41(51)46-22-31(23-46)39(49)45-13-15-54-16-14-45/h4-9,12,17,21,25-26,28-29,31-32,34-35H,10-11,13-16,18-20,22-24H2,1-3H3,(H,43,48)(H,44,53)/t26-,28+,29-,32+,34-,35-,57+/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 833.94 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 169219382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).