(2S)-2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid

C37H47ClN4O12S — CID 129241847

IUPAC(2S)-2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid
SMILESO=C(NCCCC[C@H](NS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C37H47ClN4O12S/c38-28-11-10-24(55(51,52)42-29(35(48)49)6-3-4-15-40-36(50)41-19-30(44)33(46)34(47)31(45)20-43)17-22(28)21-53-37(13-14-37)27-18-39-16-12-25(27)26-5-1-2-7-32(26)54-23-8-9-23/h1-2,5,7,10-12,16-18,23,29-31,33-34,42-47H,3-4,6,8-9,13-15,19-21H2,(H,48,49)(H2,40,41,50)/t29-,30-,31+,33+,34+/m0/s1
InChIKeyFYKQLKXUCXMXGQ-IKVATAHOSA-N
MW807.32 g/mol
LogP1.79
Rot. Bonds22

About (2S)-2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid

(2S)-2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid (PubChem CID 129241847) has the molecular formula C37H47ClN4O12S and a molecular weight of 807.32 g/mol. Its IUPAC name is (2S)-2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid
PubChem CID129241847
Molecular FormulaC37H47ClN4O12S
Molecular Weight807.32 g/mol
Exact Mass806.26
IUPAC Name(2S)-2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid
SMILESO=C(NCCCC[C@H](NS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C37H47ClN4O12S/c38-28-11-10-24(55(51,52)42-29(35(48)49)6-3-4-15-40-36(50)41-19-30(44)33(46)34(47)31(45)20-43)17-22(28)21-53-37(13-14-37)27-18-39-16-12-25(27)26-5-1-2-7-32(26)54-23-8-9-23/h1-2,5,7,10-12,16-18,23,29-31,33-34,42-47H,3-4,6,8-9,13-15,19-21H2,(H,48,49)(H2,40,41,50)/t29-,30-,31+,33+,34+/m0/s1
InChIKeyFYKQLKXUCXMXGQ-IKVATAHOSA-N
XLogP1.79
TPSA257.10 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.32
LogP ≤ 51.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid (CID 129241847) is (2S)-2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid is O=C(NCCCC[C@H](NS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S)-2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid?
The InChIKey is FYKQLKXUCXMXGQ-IKVATAHOSA-N. The full InChI is InChI=1S/C37H47ClN4O12S/c38-28-11-10-24(55(51,52)42-29(35(48)49)6-3-4-15-40-36(50)41-19-30(44)33(46)34(47)31(45)20-43)17-22(28)21-53-37(13-14-37)27-18-39-16-12-25(27)26-5-1-2-7-32(26)54-23-8-9-23/h1-2,5,7,10-12,16-18,23,29-31,33-34,42-47H,3-4,6,8-9,13-15,19-21H2,(H,48,49)(H2,40,41,50)/t29-,30-,31+,33+,34+/m0/s1.
What are the key properties of (2S)-2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid?
(2S)-2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid has a molecular weight of 807.32 g/mol, XLogP of 1.79, 22 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 129241847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).