(2S,3S,4R,5S)-N-[3-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]sulfanylpropyl]-N-(dioxan-4-yl)-2,3,4,5,6-pentahydroxyhexanamide

C38H49N3O9S — CID 175607766

IUPAC(2S,3S,4R,5S)-N-[3-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]sulfanylpropyl]-N-(dioxan-4-yl)-2,3,4,5,6-pentahydroxyhexanamide
SMILESCc1ccc(SCCCN(C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)C2CCOOC2)cc1CNC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C38H49N3O9S/c1-24-7-10-28(51-18-4-16-41(26-12-17-48-49-23-26)37(47)36(46)35(45)34(44)32(43)22-42)19-25(24)20-40-38(13-14-38)31-21-39-15-11-29(31)30-5-2-3-6-33(30)50-27-8-9-27/h2-3,5-7,10-11,15,19,21,26-27,32,34-36,40,42-46H,4,8-9,12-14,16-18,20,22-23H2,1H3/t26?,32-,34+,35-,36-/m0/s1
InChIKeyKRENBNJCUWONLY-LDPZIBKWSA-N
MW723.89 g/mol
LogP2.84
Rot. Bonds18

About (2S,3S,4R,5S)-N-[3-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]sulfanylpropyl]-N-(dioxan-4-yl)-2,3,4,5,6-pentahydroxyhexanamide

(2S,3S,4R,5S)-N-[3-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]sulfanylpropyl]-N-(dioxan-4-yl)-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 175607766) has the molecular formula C38H49N3O9S and a molecular weight of 723.89 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-[3-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]sulfanylpropyl]-N-(dioxan-4-yl)-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-N-[3-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]sulfanylpropyl]-N-(dioxan-4-yl)-2,3,4,5,6-pentahydroxyhexanamide
PubChem CID175607766
Molecular FormulaC38H49N3O9S
Molecular Weight723.89 g/mol
Exact Mass723.32
IUPAC Name(2S,3S,4R,5S)-N-[3-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]sulfanylpropyl]-N-(dioxan-4-yl)-2,3,4,5,6-pentahydroxyhexanamide
SMILESCc1ccc(SCCCN(C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)C2CCOOC2)cc1CNC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C38H49N3O9S/c1-24-7-10-28(51-18-4-16-41(26-12-17-48-49-23-26)37(47)36(46)35(45)34(44)32(43)22-42)19-25(24)20-40-38(13-14-38)31-21-39-15-11-29(31)30-5-2-3-6-33(30)50-27-8-9-27/h2-3,5-7,10-11,15,19,21,26-27,32,34-36,40,42-46H,4,8-9,12-14,16-18,20,22-23H2,1H3/t26?,32-,34+,35-,36-/m0/s1
InChIKeyKRENBNJCUWONLY-LDPZIBKWSA-N
XLogP2.84
TPSA174.07 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.89
LogP ≤ 52.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5S)-N-[3-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]sulfanylpropyl]-N-(dioxan-4-yl)-2,3,4,5,6-pentahydroxyhexanamide with MolForge

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Related Compounds

N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-yl)hexanamide
CID 140793035
(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide
CID 129241771
N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide
CID 140792903
N-(4-acetamidobutyl)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 140792990
(2S,3S,4R,5S)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide
CID 129241652
ethyl N-[3-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate
CID 129242085
4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanyl-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide
CID 139424228
4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanyl-N-(dioxan-4-yl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide
CID 175607849
5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
CID 175607824
5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 129242472
5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride
CID 129242475
(2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-(3-methylsulfonylpropyl)hexanamide
CID 147721783

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-N-[3-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]sulfanylpropyl]-N-(dioxan-4-yl)-2,3,4,5,6-pentahydroxyhexanamide?
The IUPAC name of (2S,3S,4R,5S)-N-[3-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]sulfanylpropyl]-N-(dioxan-4-yl)-2,3,4,5,6-pentahydroxyhexanamide (CID 175607766) is (2S,3S,4R,5S)-N-[3-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]sulfanylpropyl]-N-(dioxan-4-yl)-2,3,4,5,6-pentahydroxyhexanamide.
What is the SMILES notation for (2S,3S,4R,5S)-N-[3-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]sulfanylpropyl]-N-(dioxan-4-yl)-2,3,4,5,6-pentahydroxyhexanamide?
The canonical SMILES for (2S,3S,4R,5S)-N-[3-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]sulfanylpropyl]-N-(dioxan-4-yl)-2,3,4,5,6-pentahydroxyhexanamide is Cc1ccc(SCCCN(C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)C2CCOOC2)cc1CNC1(c2cnccc2-c2ccccc2OC2CC2)CC1.
What is the InChIKey of (2S,3S,4R,5S)-N-[3-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]sulfanylpropyl]-N-(dioxan-4-yl)-2,3,4,5,6-pentahydroxyhexanamide?
The InChIKey is KRENBNJCUWONLY-LDPZIBKWSA-N. The full InChI is InChI=1S/C38H49N3O9S/c1-24-7-10-28(51-18-4-16-41(26-12-17-48-49-23-26)37(47)36(46)35(45)34(44)32(43)22-42)19-25(24)20-40-38(13-14-38)31-21-39-15-11-29(31)30-5-2-3-6-33(30)50-27-8-9-27/h2-3,5-7,10-11,15,19,21,26-27,32,34-36,40,42-46H,4,8-9,12-14,16-18,20,22-23H2,1H3/t26?,32-,34+,35-,36-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-N-[3-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]sulfanylpropyl]-N-(dioxan-4-yl)-2,3,4,5,6-pentahydroxyhexanamide?
(2S,3S,4R,5S)-N-[3-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]sulfanylpropyl]-N-(dioxan-4-yl)-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 723.89 g/mol, XLogP of 2.84, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-N-[3-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]sulfanylpropyl]-N-(dioxan-4-yl)-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 175607766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).