(2S,3S,4R,5S)-N-(2-amino-2-oxoethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide

C36H43Cl2N3O9 — CID 129242258

IUPAC(2S,3S,4R,5S)-N-(2-amino-2-oxoethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESNC(=O)CN(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C36H43Cl2N3O9/c37-27-16-22(20-49-36(11-12-36)26-17-40-13-10-24(26)25-6-1-2-7-30(25)50-23-8-9-23)28(38)15-21(27)5-3-4-14-41(18-31(39)44)35(48)34(47)33(46)32(45)29(43)19-42/h1-2,6-7,10,13,15-17,23,29,32-34,42-43,45-47H,3-5,8-9,11-12,14,18-20H2,(H2,39,44)/t29-,32+,33-,34-/m0/s1
InChIKeyWRUPZUKIIAGQQL-RTMGVRCSSA-N
MW732.66 g/mol
LogP2.88
Rot. Bonds19

About (2S,3S,4R,5S)-N-(2-amino-2-oxoethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide

(2S,3S,4R,5S)-N-(2-amino-2-oxoethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 129242258) has the molecular formula C36H43Cl2N3O9 and a molecular weight of 732.66 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-(2-amino-2-oxoethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-N-(2-amino-2-oxoethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide
PubChem CID129242258
Molecular FormulaC36H43Cl2N3O9
Molecular Weight732.66 g/mol
Exact Mass731.24
IUPAC Name(2S,3S,4R,5S)-N-(2-amino-2-oxoethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESNC(=O)CN(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C36H43Cl2N3O9/c37-27-16-22(20-49-36(11-12-36)26-17-40-13-10-24(26)25-6-1-2-7-30(25)50-23-8-9-23)28(38)15-21(27)5-3-4-14-41(18-31(39)44)35(48)34(47)33(46)32(45)29(43)19-42/h1-2,6-7,10,13,15-17,23,29,32-34,42-43,45-47H,3-5,8-9,11-12,14,18-20H2,(H2,39,44)/t29-,32+,33-,34-/m0/s1
InChIKeyWRUPZUKIIAGQQL-RTMGVRCSSA-N
XLogP2.88
TPSA195.90 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.66
LogP ≤ 52.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5S)-N-(2-amino-2-oxoethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-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-(2-amino-2-oxoethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide?
The IUPAC name of (2S,3S,4R,5S)-N-(2-amino-2-oxoethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide (CID 129242258) is (2S,3S,4R,5S)-N-(2-amino-2-oxoethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide.
What is the SMILES notation for (2S,3S,4R,5S)-N-(2-amino-2-oxoethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide?
The canonical SMILES for (2S,3S,4R,5S)-N-(2-amino-2-oxoethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide is NC(=O)CN(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3S,4R,5S)-N-(2-amino-2-oxoethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide?
The InChIKey is WRUPZUKIIAGQQL-RTMGVRCSSA-N. The full InChI is InChI=1S/C36H43Cl2N3O9/c37-27-16-22(20-49-36(11-12-36)26-17-40-13-10-24(26)25-6-1-2-7-30(25)50-23-8-9-23)28(38)15-21(27)5-3-4-14-41(18-31(39)44)35(48)34(47)33(46)32(45)29(43)19-42/h1-2,6-7,10,13,15-17,23,29,32-34,42-43,45-47H,3-5,8-9,11-12,14,18-20H2,(H2,39,44)/t29-,32+,33-,34-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-N-(2-amino-2-oxoethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide?
(2S,3S,4R,5S)-N-(2-amino-2-oxoethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 732.66 g/mol, XLogP of 2.88, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-N-(2-amino-2-oxoethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 129242258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).