[4-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl ditert-butyl phosphate;[(2S)-2-[5-[[(2S)-1-[4-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl] acetate

C67H100N10O13P2 — CID 165100797

About [4-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl ditert-butyl phosphate;[(2S)-2-[5-[[(2S)-1-[4-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl] acetate

[4-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl ditert-butyl phosphate;[(2S)-2-[5-[[(2S)-1-[4-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl] acetate (PubChem CID 165100797) has the molecular formula C67H100N10O13P2 and a molecular weight of 1315.54 g/mol. Its IUPAC name is [4-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl ditert-butyl phosphate;[(2S)-2-[5-[[(2S)-1-[4-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl] acetate.

Molecular Properties

• Compound Name: [4-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl ditert-butyl phosphate;[(2S)-2-[5-[[(2S)-1-[4-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl] acetate
• PubChem CID: 165100797
• Molecular Formula: C67H100N10O13P2
• Molecular Weight: 1315.54 g/mol
• Exact Mass: 1314.69
• IUPAC Name: [4-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl ditert-butyl phosphate;[(2S)-2-[5-[[(2S)-1-[4-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl] acetate
• SMILES: CC(=O)OC[C@H](C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)nn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c2C)cc1)C(C1CC1)C1CC1.Cc1nn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](N)C(C2CC2)C2CC2)cc1
• InChI: InChI=1S/C38H55N6O8P.C29H45N4O5P/c1-23(21-49-26(4)45)44-31(19-20-39-44)35(46)41-34(33(28-11-12-28)29-13-14-29)36(47)40-30-17-15-27(16-18-30)32-24(2)42-43(25(32)3)22-50-53(48,51-37(5,6)7)52-38(8,9)10;1-18-24(19(2)33(32-18)17-36-39(35,37-28(3,4)5)38-29(6,7)8)20-13-15-23(16-14-20)31-27(34)26(30)25(21-9-10-21)22-11-12-22/h15-20,23,28-29,33-34H,11-14,21-22H2,1-10H3,(H,40,47)(H,41,46);13-16,21-22,25-26H,9-12,17,30H2,1-8H3,(H,31,34)/t23-,34-;26-/m00/s1
• InChIKey: YHABCCWMSJOQTJ-TXDSWRLRSA-N
• XLogP: 13.95
• TPSA: 282.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.54
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl ditert-butyl phosphate;[(2S)-2-[5-[[(2S)-1-[4-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl] acetate?

The IUPAC name of [4-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl ditert-butyl phosphate;[(2S)-2-[5-[[(2S)-1-[4-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl] acetate (CID 165100797) is [4-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl ditert-butyl phosphate;[(2S)-2-[5-[[(2S)-1-[4-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl] acetate.

What is the SMILES notation for [4-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl ditert-butyl phosphate;[(2S)-2-[5-[[(2S)-1-[4-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl] acetate?

The canonical SMILES for [4-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl ditert-butyl phosphate;[(2S)-2-[5-[[(2S)-1-[4-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl] acetate is CC(=O)OC[C@H](C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)nn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c2C)cc1)C(C1CC1)C1CC1.Cc1nn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](N)C(C2CC2)C2CC2)cc1.

What is the InChIKey of [4-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl ditert-butyl phosphate;[(2S)-2-[5-[[(2S)-1-[4-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl] acetate?

The InChIKey is YHABCCWMSJOQTJ-TXDSWRLRSA-N. The full InChI is InChI=1S/C38H55N6O8P.C29H45N4O5P/c1-23(21-49-26(4)45)44-31(19-20-39-44)35(46)41-34(33(28-11-12-28)29-13-14-29)36(47)40-30-17-15-27(16-18-30)32-24(2)42-43(25(32)3)22-50-53(48,51-37(5,6)7)52-38(8,9)10;1-18-24(19(2)33(32-18)17-36-39(35,37-28(3,4)5)38-29(6,7)8)20-13-15-23(16-14-20)31-27(34)26(30)25(21-9-10-21)22-11-12-22/h15-20,23,28-29,33-34H,11-14,21-22H2,1-10H3,(H,40,47)(H,41,46);13-16,21-22,25-26H,9-12,17,30H2,1-8H3,(H,31,34)/t23-,34-;26-/m00/s1.

What are the key properties of [4-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl ditert-butyl phosphate;[(2S)-2-[5-[[(2S)-1-[4-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl] acetate?

[4-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl ditert-butyl phosphate;[(2S)-2-[5-[[(2S)-1-[4-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl] acetate has a molecular weight of 1315.54 g/mol, XLogP of 13.95, 27 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl ditert-butyl phosphate;[(2S)-2-[5-[[(2S)-1-[4-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl] acetate is sourced from PubChem (CID 165100797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).