(2S)-5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-2-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)pentanoic acid

C36H45ClN4O12S — CID 129241529

IUPAC(2S)-5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-2-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)pentanoic acid
SMILESO=C(NCC(O)C(O)C(O)C(O)CO)N[C@@H](CCCNS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)O
InChIInChI=1S/C36H45ClN4O12S/c37-27-10-9-23(54(50,51)40-14-3-5-28(34(47)48)41-35(49)39-18-29(43)32(45)33(46)30(44)19-42)16-21(27)20-52-36(12-13-36)26-17-38-15-11-24(26)25-4-1-2-6-31(25)53-22-7-8-22/h1-2,4,6,9-11,15-17,22,28-30,32-33,40,42-46H,3,5,7-8,12-14,18-20H2,(H,47,48)(H2,39,41,49)/t28-,29?,30?,32?,33?/m0/s1
InChIKeyUUJQKWPSWLEOLM-XZUXSSMRSA-N
MW793.29 g/mol
LogP1.40
Rot. Bonds21

About (2S)-5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-2-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)pentanoic acid

(2S)-5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-2-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)pentanoic acid (PubChem CID 129241529) has the molecular formula C36H45ClN4O12S and a molecular weight of 793.29 g/mol. Its IUPAC name is (2S)-5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-2-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-2-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)pentanoic acid
PubChem CID129241529
Molecular FormulaC36H45ClN4O12S
Molecular Weight793.29 g/mol
Exact Mass792.24
IUPAC Name(2S)-5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-2-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)pentanoic acid
SMILESO=C(NCC(O)C(O)C(O)C(O)CO)N[C@@H](CCCNS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)O
InChIInChI=1S/C36H45ClN4O12S/c37-27-10-9-23(54(50,51)40-14-3-5-28(34(47)48)41-35(49)39-18-29(43)32(45)33(46)30(44)19-42)16-21(27)20-52-36(12-13-36)26-17-38-15-11-24(26)25-4-1-2-6-31(25)53-22-7-8-22/h1-2,4,6,9-11,15-17,22,28-30,32-33,40,42-46H,3,5,7-8,12-14,18-20H2,(H,47,48)(H2,39,41,49)/t28-,29?,30?,32?,33?/m0/s1
InChIKeyUUJQKWPSWLEOLM-XZUXSSMRSA-N
XLogP1.40
TPSA257.10 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.29
LogP ≤ 51.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide
CID 139424211
6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
CID 139424173
1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylpentyl]-3-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 161271838
4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]cyclohexane-1-carboxamide
CID 129241914
1-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-ethylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129241560
1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea
CID 175607873
(2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide
CID 129241684
tert-butyl 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)hexanoate
CID 146402800
1-[(5R)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
CID 129241913
3-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide
CID 139424209
1-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
CID 129241781
1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]ethoxy]ethyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
CID 129242499

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-2-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S)-5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-2-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)pentanoic acid (CID 129241529) is (2S)-5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-2-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-2-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-2-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)pentanoic acid is O=C(NCC(O)C(O)C(O)C(O)CO)N[C@@H](CCCNS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)O.
What is the InChIKey of (2S)-5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-2-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)pentanoic acid?
The InChIKey is UUJQKWPSWLEOLM-XZUXSSMRSA-N. The full InChI is InChI=1S/C36H45ClN4O12S/c37-27-10-9-23(54(50,51)40-14-3-5-28(34(47)48)41-35(49)39-18-29(43)32(45)33(46)30(44)19-42)16-21(27)20-52-36(12-13-36)26-17-38-15-11-24(26)25-4-1-2-6-31(25)53-22-7-8-22/h1-2,4,6,9-11,15-17,22,28-30,32-33,40,42-46H,3,5,7-8,12-14,18-20H2,(H,47,48)(H2,39,41,49)/t28-,29?,30?,32?,33?/m0/s1.
What are the key properties of (2S)-5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-2-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)pentanoic acid?
(2S)-5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-2-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)pentanoic acid has a molecular weight of 793.29 g/mol, XLogP of 1.40, 21 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-2-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 129241529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).