[(3R)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-3-yl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoate

C50H67N4O8PS — CID 176788156

About [(3R)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-3-yl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoate

[(3R)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-3-yl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoate (PubChem CID 176788156) has the molecular formula C50H67N4O8PS and a molecular weight of 915.15 g/mol. Its IUPAC name is [(3R)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-3-yl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoate.

Molecular Properties

• Compound Name: [(3R)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-3-yl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoate
• PubChem CID: 176788156
• Molecular Formula: C50H67N4O8PS
• Molecular Weight: 915.15 g/mol
• Exact Mass: 914.44
• IUPAC Name: [(3R)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-3-yl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(C)C2C[C@@H](OC(=O)CCP(=O)(OC(C)(C)C)OC(C)(C)C)CN2C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)(C)C)cc1
• InChI: InChI=1S/C50H67N4O8PS/c1-31(34-21-23-35(24-22-34)44-33(3)51-30-64-44)52-32(2)42-27-36(60-43(55)25-26-63(58,61-49(7,8)9)62-50(10,11)12)28-54(42)46(56)45(48(4,5)6)53-47(57)59-29-41-39-19-15-13-17-37(39)38-18-14-16-20-40(38)41/h13-24,30-32,36,41-42,45,52H,25-29H2,1-12H3,(H,53,57)/t31-,32?,36+,42?,45+/m0/s1
• InChIKey: OCDHKURWDLQOLX-AHMHYUPPSA-N
• XLogP: 10.84
• TPSA: 145.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.15
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-3-yl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoate?

The IUPAC name of [(3R)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-3-yl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoate (CID 176788156) is [(3R)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-3-yl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoate.

What is the SMILES notation for [(3R)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-3-yl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoate?

The canonical SMILES for [(3R)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-3-yl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoate is Cc1ncsc1-c1ccc([C@H](C)NC(C)C2C[C@@H](OC(=O)CCP(=O)(OC(C)(C)C)OC(C)(C)C)CN2C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)(C)C)cc1.

What is the InChIKey of [(3R)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-3-yl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoate?

The InChIKey is OCDHKURWDLQOLX-AHMHYUPPSA-N. The full InChI is InChI=1S/C50H67N4O8PS/c1-31(34-21-23-35(24-22-34)44-33(3)51-30-64-44)52-32(2)42-27-36(60-43(55)25-26-63(58,61-49(7,8)9)62-50(10,11)12)28-54(42)46(56)45(48(4,5)6)53-47(57)59-29-41-39-19-15-13-17-37(39)38-18-14-16-20-40(38)41/h13-24,30-32,36,41-42,45,52H,25-29H2,1-12H3,(H,53,57)/t31-,32?,36+,42?,45+/m0/s1.

What are the key properties of [(3R)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-3-yl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoate?

[(3R)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-3-yl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoate has a molecular weight of 915.15 g/mol, XLogP of 10.84, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-3-yl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoate is sourced from PubChem (CID 176788156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).