propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenoxyphosphinothioyl]amino]propanoate

C36H38ClF2N4O6PS — CID 118330285

IUPACpropan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenoxyphosphinothioyl]amino]propanoate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=S)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)ccc12
InChIInChI=1S/C36H38ClF2N4O6PS/c1-21(2)48-36(47)22(3)41-50(51,49-26-10-6-5-7-11-26)27-13-14-28-29(23(4)44)19-42(31(28)16-27)20-33(45)43-18-25(38)15-32(43)35(46)40-17-24-9-8-12-30(37)34(24)39/h5-14,16,19,21-22,25,32H,15,17-18,20H2,1-4H3,(H,40,46)(H,41,51)/t22-,25+,32-,50?/m0/s1
InChIKeyYVWOLODZYGCRPA-WNQMKPGJSA-N
MW759.21 g/mol
LogP5.84
Rot. Bonds13

About propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 118330285) has the molecular formula C36H38ClF2N4O6PS and a molecular weight of 759.21 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenoxyphosphinothioyl]amino]propanoate
PubChem CID118330285
Molecular FormulaC36H38ClF2N4O6PS
Molecular Weight759.21 g/mol
Exact Mass758.19
IUPAC Namepropan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenoxyphosphinothioyl]amino]propanoate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=S)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)ccc12
InChIInChI=1S/C36H38ClF2N4O6PS/c1-21(2)48-36(47)22(3)41-50(51,49-26-10-6-5-7-11-26)27-13-14-28-29(23(4)44)19-42(31(28)16-27)20-33(45)43-18-25(38)15-32(43)35(46)40-17-24-9-8-12-30(37)34(24)39/h5-14,16,19,21-22,25,32H,15,17-18,20H2,1-4H3,(H,40,46)(H,41,51)/t22-,25+,32-,50?/m0/s1
InChIKeyYVWOLODZYGCRPA-WNQMKPGJSA-N
XLogP5.84
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.21
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenoxyphosphinothioyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenoxyphosphinothioyl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenoxyphosphinothioyl]amino]propanoate (CID 118330285) is propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenoxyphosphinothioyl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenoxyphosphinothioyl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenoxyphosphinothioyl]amino]propanoate is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=S)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)ccc12.
What is the InChIKey of propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenoxyphosphinothioyl]amino]propanoate?
The InChIKey is YVWOLODZYGCRPA-WNQMKPGJSA-N. The full InChI is InChI=1S/C36H38ClF2N4O6PS/c1-21(2)48-36(47)22(3)41-50(51,49-26-10-6-5-7-11-26)27-13-14-28-29(23(4)44)19-42(31(28)16-27)20-33(45)43-18-25(38)15-32(43)35(46)40-17-24-9-8-12-30(37)34(24)39/h5-14,16,19,21-22,25,32H,15,17-18,20H2,1-4H3,(H,40,46)(H,41,51)/t22-,25+,32-,50?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenoxyphosphinothioyl]amino]propanoate?
propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 759.21 g/mol, XLogP of 5.84, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 118330285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).