tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]pyrazin-2-yl]-N-[(2,6-dichlorophenyl)methyl]carbamate

C32H39Cl2N5O7 — CID 154441613

About tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]pyrazin-2-yl]-N-[(2,6-dichlorophenyl)methyl]carbamate

tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]pyrazin-2-yl]-N-[(2,6-dichlorophenyl)methyl]carbamate (PubChem CID 154441613) has the molecular formula C32H39Cl2N5O7 and a molecular weight of 676.60 g/mol. Its IUPAC name is tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]pyrazin-2-yl]-N-[(2,6-dichlorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]pyrazin-2-yl]-N-[(2,6-dichlorophenyl)methyl]carbamate
• PubChem CID: 154441613
• Molecular Formula: C32H39Cl2N5O7
• Molecular Weight: 676.60 g/mol
• Exact Mass: 675.22
• IUPAC Name: tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]pyrazin-2-yl]-N-[(2,6-dichlorophenyl)methyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1c(Cl)cccc1Cl)c1nc(-c2ccc(CO)nc2)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H39Cl2N5O7/c1-30(2,3)44-27(41)38(17-21-22(33)11-10-12-23(21)34)26-25(36-16-24(37-26)19-13-14-20(18-40)35-15-19)39(28(42)45-31(4,5)6)29(43)46-32(7,8)9/h10-16,40H,17-18H2,1-9H3
• InChIKey: PVZORWFKTAWAMV-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 144.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.60
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]pyrazin-2-yl]-N-[(2,6-dichlorophenyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]pyrazin-2-yl]-N-[(2,6-dichlorophenyl)methyl]carbamate (CID 154441613) is tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]pyrazin-2-yl]-N-[(2,6-dichlorophenyl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]pyrazin-2-yl]-N-[(2,6-dichlorophenyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]pyrazin-2-yl]-N-[(2,6-dichlorophenyl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1c(Cl)cccc1Cl)c1nc(-c2ccc(CO)nc2)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]pyrazin-2-yl]-N-[(2,6-dichlorophenyl)methyl]carbamate?

The InChIKey is PVZORWFKTAWAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N5O7/c1-30(2,3)44-27(41)38(17-21-22(33)11-10-12-23(21)34)26-25(36-16-24(37-26)19-13-14-20(18-40)35-15-19)39(28(42)45-31(4,5)6)29(43)46-32(7,8)9/h10-16,40H,17-18H2,1-9H3.

What are the key properties of tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]pyrazin-2-yl]-N-[(2,6-dichlorophenyl)methyl]carbamate?

tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]pyrazin-2-yl]-N-[(2,6-dichlorophenyl)methyl]carbamate has a molecular weight of 676.60 g/mol, XLogP of 7.96, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]pyrazin-2-yl]-N-[(2,6-dichlorophenyl)methyl]carbamate is sourced from PubChem (CID 154441613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).