(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-N-(1,1-dioxothian-4-yl)-2,3,4,5,6-pentahydroxyhexanamide

C40H51ClN2O10S — CID 129242450

IUPAC(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-N-(1,1-dioxothian-4-yl)-2,3,4,5,6-pentahydroxyhexanamide
SMILESCC(CCCN(C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)C1CCS(=O)(=O)CC1)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C40H51ClN2O10S/c1-25(5-4-18-43(28-13-19-54(50,51)20-14-28)39(49)38(48)37(47)36(46)34(45)23-44)26-8-11-33(41)27(21-26)24-52-40(15-16-40)32-22-42-17-12-30(32)31-6-2-3-7-35(31)53-29-9-10-29/h2-3,6-8,11-12,17,21-22,25,28-29,34,36-38,44-48H,4-5,9-10,13-16,18-20,23-24H2,1H3/t25?,34-,36+,37-,38-/m0/s1
InChIKeyXRVISIKETGWCKC-AYBGXMHASA-N
MW787.37 g/mol
LogP3.87
Rot. Bonds18

About (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-N-(1,1-dioxothian-4-yl)-2,3,4,5,6-pentahydroxyhexanamide

(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-N-(1,1-dioxothian-4-yl)-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 129242450) has the molecular formula C40H51ClN2O10S and a molecular weight of 787.37 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-N-(1,1-dioxothian-4-yl)-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-N-(1,1-dioxothian-4-yl)-2,3,4,5,6-pentahydroxyhexanamide
PubChem CID129242450
Molecular FormulaC40H51ClN2O10S
Molecular Weight787.37 g/mol
Exact Mass786.30
IUPAC Name(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-N-(1,1-dioxothian-4-yl)-2,3,4,5,6-pentahydroxyhexanamide
SMILESCC(CCCN(C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)C1CCS(=O)(=O)CC1)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C40H51ClN2O10S/c1-25(5-4-18-43(28-13-19-54(50,51)20-14-28)39(49)38(48)37(47)36(46)34(45)23-44)26-8-11-33(41)27(21-26)24-52-40(15-16-40)32-22-42-17-12-30(32)31-6-2-3-7-35(31)53-29-9-10-29/h2-3,6-8,11-12,17,21-22,25,28-29,34,36-38,44-48H,4-5,9-10,13-16,18-20,23-24H2,1H3/t25?,34-,36+,37-,38-/m0/s1
InChIKeyXRVISIKETGWCKC-AYBGXMHASA-N
XLogP3.87
TPSA186.95 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.37
LogP ≤ 53.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-N-(1,1-dioxothian-4-yl)-2,3,4,5,6-pentahydroxyhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-N-(1,1-dioxothian-4-yl)-2,3,4,5,6-pentahydroxyhexanamide?
The IUPAC name of (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-N-(1,1-dioxothian-4-yl)-2,3,4,5,6-pentahydroxyhexanamide (CID 129242450) is (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-N-(1,1-dioxothian-4-yl)-2,3,4,5,6-pentahydroxyhexanamide.
What is the SMILES notation for (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-N-(1,1-dioxothian-4-yl)-2,3,4,5,6-pentahydroxyhexanamide?
The canonical SMILES for (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-N-(1,1-dioxothian-4-yl)-2,3,4,5,6-pentahydroxyhexanamide is CC(CCCN(C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)C1CCS(=O)(=O)CC1)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-N-(1,1-dioxothian-4-yl)-2,3,4,5,6-pentahydroxyhexanamide?
The InChIKey is XRVISIKETGWCKC-AYBGXMHASA-N. The full InChI is InChI=1S/C40H51ClN2O10S/c1-25(5-4-18-43(28-13-19-54(50,51)20-14-28)39(49)38(48)37(47)36(46)34(45)23-44)26-8-11-33(41)27(21-26)24-52-40(15-16-40)32-22-42-17-12-30(32)31-6-2-3-7-35(31)53-29-9-10-29/h2-3,6-8,11-12,17,21-22,25,28-29,34,36-38,44-48H,4-5,9-10,13-16,18-20,23-24H2,1H3/t25?,34-,36+,37-,38-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-N-(1,1-dioxothian-4-yl)-2,3,4,5,6-pentahydroxyhexanamide?
(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-N-(1,1-dioxothian-4-yl)-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 787.37 g/mol, XLogP of 3.87, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-N-(1,1-dioxothian-4-yl)-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 129242450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).