diethyl (2S)-2-[[(2S)-2-[deuterio-[3,5-dimethyl-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate

C30H44N6O8 — CID 171564058

About diethyl (2S)-2-[[(2S)-2-[deuterio-[3,5-dimethyl-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate

diethyl (2S)-2-[[(2S)-2-[deuterio-[3,5-dimethyl-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate (PubChem CID 171564058) has the molecular formula C30H44N6O8 and a molecular weight of 617.72 g/mol. Its IUPAC name is diethyl (2S)-2-[[(2S)-2-[deuterio-[3,5-dimethyl-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: diethyl (2S)-2-[[(2S)-2-[deuterio-[3,5-dimethyl-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate
• PubChem CID: 171564058
• Molecular Formula: C30H44N6O8
• Molecular Weight: 617.72 g/mol
• Exact Mass: 617.33
• IUPAC Name: diethyl (2S)-2-[[(2S)-2-[deuterio-[3,5-dimethyl-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate
• SMILES: [2H]N(C(=O)c1c(C)nn(-c2ccc(NC(=O)OC(C)(C)C)nc2)c1C)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C(C)C
• InChI: InChI=1S/C30H44N6O8/c1-10-42-23(37)15-13-21(28(40)43-11-2)32-27(39)25(17(3)4)34-26(38)24-18(5)35-36(19(24)6)20-12-14-22(31-16-20)33-29(41)44-30(7,8)9/h12,14,16-17,21,25H,10-11,13,15H2,1-9H3,(H,32,39)(H,34,38)(H,31,33,41)/t21-,25-/m0/s1/i/hD
• InChIKey: OQTZVWUGTGTNOW-QCTIXJJJSA-N
• XLogP: 3.38
• TPSA: 179.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.72
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[(2S)-2-[deuterio-[3,5-dimethyl-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate?

The IUPAC name of diethyl (2S)-2-[[(2S)-2-[deuterio-[3,5-dimethyl-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate (CID 171564058) is diethyl (2S)-2-[[(2S)-2-[deuterio-[3,5-dimethyl-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate.

What is the SMILES notation for diethyl (2S)-2-[[(2S)-2-[deuterio-[3,5-dimethyl-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate?

The canonical SMILES for diethyl (2S)-2-[[(2S)-2-[deuterio-[3,5-dimethyl-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate is [2H]N(C(=O)c1c(C)nn(-c2ccc(NC(=O)OC(C)(C)C)nc2)c1C)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C(C)C.

What is the InChIKey of diethyl (2S)-2-[[(2S)-2-[deuterio-[3,5-dimethyl-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate?

The InChIKey is OQTZVWUGTGTNOW-QCTIXJJJSA-N. The full InChI is InChI=1S/C30H44N6O8/c1-10-42-23(37)15-13-21(28(40)43-11-2)32-27(39)25(17(3)4)34-26(38)24-18(5)35-36(19(24)6)20-12-14-22(31-16-20)33-29(41)44-30(7,8)9/h12,14,16-17,21,25H,10-11,13,15H2,1-9H3,(H,32,39)(H,34,38)(H,31,33,41)/t21-,25-/m0/s1/i/hD.

What are the key properties of diethyl (2S)-2-[[(2S)-2-[deuterio-[3,5-dimethyl-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate?

diethyl (2S)-2-[[(2S)-2-[deuterio-[3,5-dimethyl-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate has a molecular weight of 617.72 g/mol, XLogP of 3.38, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2S)-2-[[(2S)-2-[deuterio-[3,5-dimethyl-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate is sourced from PubChem (CID 171564058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).