(R)-N-[(1S)-1-[6-[3-[3-[5-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-hydroxybutyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]-4-hydroxybutyl]-2-methylpropane-2-sulfinamide

C40H52Cl2N4O6S2 — CID 146250822

IUPAC(R)-N-[(1S)-1-[6-[3-[3-[5-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-hydroxybutyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]-4-hydroxybutyl]-2-methylpropane-2-sulfinamide
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc([C@H](CCCO)N[S@](=O)C(C)(C)C)c(OC)n4)c3Cl)c2Cl)ccc1[C@H](CCCO)N[S@](=O)C(C)(C)C
InChIInChI=1S/C40H52Cl2N4O6S2/c1-39(2,3)53(49)45-33(17-11-23-47)29-19-21-31(43-37(29)51-7)27-15-9-13-25(35(27)41)26-14-10-16-28(36(26)42)32-22-20-30(38(44-32)52-8)34(18-12-24-48)46-54(50)40(4,5)6/h9-10,13-16,19-22,33-34,45-48H,11-12,17-18,23-24H2,1-8H3/t33-,34-,53+,54+/m0/s1
InChIKeyICYBVXJEISLCBJ-KVUYNXFESA-N
MW819.92 g/mol
LogP8.53
Rot. Bonds17

About (R)-N-[(1S)-1-[6-[3-[3-[5-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-hydroxybutyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]-4-hydroxybutyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S)-1-[6-[3-[3-[5-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-hydroxybutyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]-4-hydroxybutyl]-2-methylpropane-2-sulfinamide (PubChem CID 146250822) has the molecular formula C40H52Cl2N4O6S2 and a molecular weight of 819.92 g/mol. Its IUPAC name is (R)-N-[(1S)-1-[6-[3-[3-[5-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-hydroxybutyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]-4-hydroxybutyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1S)-1-[6-[3-[3-[5-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-hydroxybutyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]-4-hydroxybutyl]-2-methylpropane-2-sulfinamide
PubChem CID146250822
Molecular FormulaC40H52Cl2N4O6S2
Molecular Weight819.92 g/mol
Exact Mass818.27
IUPAC Name(R)-N-[(1S)-1-[6-[3-[3-[5-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-hydroxybutyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]-4-hydroxybutyl]-2-methylpropane-2-sulfinamide
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc([C@H](CCCO)N[S@](=O)C(C)(C)C)c(OC)n4)c3Cl)c2Cl)ccc1[C@H](CCCO)N[S@](=O)C(C)(C)C
InChIInChI=1S/C40H52Cl2N4O6S2/c1-39(2,3)53(49)45-33(17-11-23-47)29-19-21-31(43-37(29)51-7)27-15-9-13-25(35(27)41)26-14-10-16-28(36(26)42)32-22-20-30(38(44-32)52-8)34(18-12-24-48)46-54(50)40(4,5)6/h9-10,13-16,19-22,33-34,45-48H,11-12,17-18,23-24H2,1-8H3/t33-,34-,53+,54+/m0/s1
InChIKeyICYBVXJEISLCBJ-KVUYNXFESA-N
XLogP8.53
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.92
LogP ≤ 58.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (R)-N-[(1S)-1-[6-[3-[3-[5-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-hydroxybutyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]-4-hydroxybutyl]-2-methylpropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S)-1-[6-[3-[3-[5-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-hydroxybutyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]-4-hydroxybutyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1S)-1-[6-[3-[3-[5-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-hydroxybutyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]-4-hydroxybutyl]-2-methylpropane-2-sulfinamide (CID 146250822) is (R)-N-[(1S)-1-[6-[3-[3-[5-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-hydroxybutyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]-4-hydroxybutyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1S)-1-[6-[3-[3-[5-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-hydroxybutyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]-4-hydroxybutyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1S)-1-[6-[3-[3-[5-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-hydroxybutyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]-4-hydroxybutyl]-2-methylpropane-2-sulfinamide is COc1nc(-c2cccc(-c3cccc(-c4ccc([C@H](CCCO)N[S@](=O)C(C)(C)C)c(OC)n4)c3Cl)c2Cl)ccc1[C@H](CCCO)N[S@](=O)C(C)(C)C.
What is the InChIKey of (R)-N-[(1S)-1-[6-[3-[3-[5-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-hydroxybutyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]-4-hydroxybutyl]-2-methylpropane-2-sulfinamide?
The InChIKey is ICYBVXJEISLCBJ-KVUYNXFESA-N. The full InChI is InChI=1S/C40H52Cl2N4O6S2/c1-39(2,3)53(49)45-33(17-11-23-47)29-19-21-31(43-37(29)51-7)27-15-9-13-25(35(27)41)26-14-10-16-28(36(26)42)32-22-20-30(38(44-32)52-8)34(18-12-24-48)46-54(50)40(4,5)6/h9-10,13-16,19-22,33-34,45-48H,11-12,17-18,23-24H2,1-8H3/t33-,34-,53+,54+/m0/s1.
What are the key properties of (R)-N-[(1S)-1-[6-[3-[3-[5-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-hydroxybutyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]-4-hydroxybutyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1S)-1-[6-[3-[3-[5-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-hydroxybutyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]-4-hydroxybutyl]-2-methylpropane-2-sulfinamide has a molecular weight of 819.92 g/mol, XLogP of 8.53, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1S)-1-[6-[3-[3-[5-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-hydroxybutyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]-4-hydroxybutyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 146250822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).