6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-4-pyridinyl]sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylic acid

C33H46ClN5O8S — CID 175443005

IUPAC6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-4-pyridinyl]sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylic acid
SMILESCc1cc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)c(C(=O)O)nc1Sc1ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C33H46ClN5O8S/c1-19-18-20(38-16-13-33(11,14-17-38)37-27(42)45-30(2,3)4)23(26(40)41)36-25(19)48-21-12-15-35-24(22(21)34)39(28(43)46-31(5,6)7)29(44)47-32(8,9)10/h12,15,18H,13-14,16-17H2,1-11H3,(H,37,42)(H,40,41)
InChIKeyAWNJCPMTQGCYRD-UHFFFAOYSA-N
MW708.28 g/mol
LogP7.85
Rot. Bonds6

About 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-4-pyridinyl]sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylic acid

6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-4-pyridinyl]sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 175443005) has the molecular formula C33H46ClN5O8S and a molecular weight of 708.28 g/mol. Its IUPAC name is 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-4-pyridinyl]sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-4-pyridinyl]sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylic acid
PubChem CID175443005
Molecular FormulaC33H46ClN5O8S
Molecular Weight708.28 g/mol
Exact Mass707.28
IUPAC Name6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-4-pyridinyl]sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylic acid
SMILESCc1cc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)c(C(=O)O)nc1Sc1ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C33H46ClN5O8S/c1-19-18-20(38-16-13-33(11,14-17-38)37-27(42)45-30(2,3)4)23(26(40)41)36-25(19)48-21-12-15-35-24(22(21)34)39(28(43)46-31(5,6)7)29(44)47-32(8,9)10/h12,15,18H,13-14,16-17H2,1-11H3,(H,37,42)(H,40,41)
InChIKeyAWNJCPMTQGCYRD-UHFFFAOYSA-N
XLogP7.85
TPSA160.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.28
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-4-pyridinyl]sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-4-pyridinyl]sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-4-pyridinyl]sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylic acid (CID 175443005) is 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-4-pyridinyl]sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-4-pyridinyl]sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-4-pyridinyl]sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylic acid is Cc1cc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)c(C(=O)O)nc1Sc1ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1Cl.
What is the InChIKey of 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-4-pyridinyl]sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is AWNJCPMTQGCYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46ClN5O8S/c1-19-18-20(38-16-13-33(11,14-17-38)37-27(42)45-30(2,3)4)23(26(40)41)36-25(19)48-21-12-15-35-24(22(21)34)39(28(43)46-31(5,6)7)29(44)47-32(8,9)10/h12,15,18H,13-14,16-17H2,1-11H3,(H,37,42)(H,40,41).
What are the key properties of 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-4-pyridinyl]sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylic acid?
6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-4-pyridinyl]sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 708.28 g/mol, XLogP of 7.85, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-4-pyridinyl]sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175443005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).