tert-butyl 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)hexanoate

C41H55ClN4O12S — CID 146402800

About tert-butyl 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)hexanoate

tert-butyl 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)hexanoate (PubChem CID 146402800) has the molecular formula C41H55ClN4O12S and a molecular weight of 863.43 g/mol. Its IUPAC name is tert-butyl 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)hexanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)hexanoate
• PubChem CID: 146402800
• Molecular Formula: C41H55ClN4O12S
• Molecular Weight: 863.43 g/mol
• Exact Mass: 862.32
• IUPAC Name: tert-butyl 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)hexanoate
• SMILES: CC(C)(C)OC(=O)C(CCCCNC(=O)NCC(O)C(O)C(O)C(O)CO)NS(=O)(=O)c1ccc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)c1
• InChI: InChI=1S/C41H55ClN4O12S/c1-40(2,3)58-38(52)32(9-6-7-18-44-39(53)45-22-33(48)36(50)37(51)34(49)23-47)46-59(54,55)27-14-11-25(31(42)20-27)24-56-41(16-17-41)30-21-43-19-15-28(30)29-8-4-5-10-35(29)57-26-12-13-26/h4-5,8,10-11,14-15,19-21,26,32-34,36-37,46-51H,6-7,9,12-13,16-18,22-24H2,1-3H3,(H2,44,45,53)
• InChIKey: VKYQPTALQGLJIG-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 246.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.43
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)hexanoate?

The IUPAC name of tert-butyl 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)hexanoate (CID 146402800) is tert-butyl 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)hexanoate.

What is the SMILES notation for tert-butyl 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)hexanoate?

The canonical SMILES for tert-butyl 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)hexanoate is CC(C)(C)OC(=O)C(CCCCNC(=O)NCC(O)C(O)C(O)C(O)CO)NS(=O)(=O)c1ccc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)c1.

What is the InChIKey of tert-butyl 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)hexanoate?

The InChIKey is VKYQPTALQGLJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55ClN4O12S/c1-40(2,3)58-38(52)32(9-6-7-18-44-39(53)45-22-33(48)36(50)37(51)34(49)23-47)46-59(54,55)27-14-11-25(31(42)20-27)24-56-41(16-17-41)30-21-43-19-15-28(30)29-8-4-5-10-35(29)57-26-12-13-26/h4-5,8,10-11,14-15,19-21,26,32-34,36-37,46-51H,6-7,9,12-13,16-18,22-24H2,1-3H3,(H2,44,45,53).

What are the key properties of tert-butyl 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)hexanoate?

tert-butyl 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)hexanoate has a molecular weight of 863.43 g/mol, XLogP of 3.04, 22 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)hexanoate is sourced from PubChem (CID 146402800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).