Tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate

C₄₃H₄₄ClN₇O₆S — CID 118426051

About Tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate

Tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate (PubChem CID 118426051) has the molecular formula C₄₃H₄₄ClN₇O₆S and a molecular weight of 822.39 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate
• PubChem CID: 118426051
• Molecular Formula: C₄₃H₄₄ClN₇O₆S
• Molecular Weight: 822.39 g/mol
• Exact Mass: 821.28
• IUPAC Name: tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc(NC(=O)OCc2ccccc2)cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
• InChI: InChI=1S/C43H44ClN7O6S/c1-43(2,3)57-42(53)50(26-32-22-21-31(24-45-32)48-41(52)56-28-29-13-6-4-7-14-29)33-16-12-15-30(23-33)47-40-46-25-37(44)39(49-40)36-27-51(38-20-11-10-19-35(36)38)58(54,55)34-17-8-5-9-18-34/h4-11,13-14,17-22,24-25,27,30,33H,12,15-16,23,26,28H2,1-3H3,(H,48,52)(H,46,47,49)/t30-,33+/m1/s1
• InChIKey: VEQWYQYYAZZALF-NDKRRWIDSA-N
• XLogP: 9.29
• TPSA: 157.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.39
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate?

The IUPAC name of Tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate (CID 118426051) is tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate.

What is the SMILES notation for Tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate?

The canonical SMILES for Tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(NC(=O)OCc2ccccc2)cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.

What is the InChIKey of Tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate?

The InChIKey is VEQWYQYYAZZALF-NDKRRWIDSA-N. The full InChI is InChI=1S/C43H44ClN7O6S/c1-43(2,3)57-42(53)50(26-32-22-21-31(24-45-32)48-41(52)56-28-29-13-6-4-7-14-29)33-16-12-15-30(23-33)47-40-46-25-37(44)39(49-40)36-27-51(38-20-11-10-19-35(36)38)58(54,55)34-17-8-5-9-18-34/h4-11,13-14,17-22,24-25,27,30,33H,12,15-16,23,26,28H2,1-3H3,(H,48,52)(H,46,47,49)/t30-,33+/m1/s1.

What are the key properties of Tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate?

Tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate has a molecular weight of 822.39 g/mol, XLogP of 9.29, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 118426051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118426051 — identifiers, structure, computed properties (public domain)

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