(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide

C41H54ClN3O8 — CID 129241539

IUPAC(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide
SMILESCC(CCCN(CC1CCOCC1)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C41H54ClN3O8/c1-26(5-4-18-45(24-27-13-19-52-20-14-27)40(51)39(50)38(49)37(48)35(47)25-46)28-8-11-34(42)29(21-28)22-44-41(15-16-41)33-23-43-17-12-31(33)32-6-2-3-7-36(32)53-30-9-10-30/h2-3,6-8,11-12,17,21,23,26-27,30,35,37-39,44,46-50H,4-5,9-10,13-16,18-20,22,24-25H2,1H3/t26?,35-,37+,38-,39-/m0/s1
InChIKeyCYBURISOUWUIJJ-NNPQHJMXSA-N
MW752.35 g/mol
LogP4.30
Rot. Bonds19

About (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide

(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide (PubChem CID 129241539) has the molecular formula C41H54ClN3O8 and a molecular weight of 752.35 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide
PubChem CID129241539
Molecular FormulaC41H54ClN3O8
Molecular Weight752.35 g/mol
Exact Mass751.36
IUPAC Name(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide
SMILESCC(CCCN(CC1CCOCC1)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C41H54ClN3O8/c1-26(5-4-18-45(24-27-13-19-52-20-14-27)40(51)39(50)38(49)37(48)35(47)25-46)28-8-11-34(42)29(21-28)22-44-41(15-16-41)33-23-43-17-12-31(33)32-6-2-3-7-36(32)53-30-9-10-30/h2-3,6-8,11-12,17,21,23,26-27,30,35,37-39,44,46-50H,4-5,9-10,13-16,18-20,22,24-25H2,1H3/t26?,35-,37+,38-,39-/m0/s1
InChIKeyCYBURISOUWUIJJ-NNPQHJMXSA-N
XLogP4.30
TPSA164.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.35
LogP ≤ 54.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide 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]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide?
The IUPAC name of (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide (CID 129241539) is (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide.
What is the SMILES notation for (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide?
The canonical SMILES for (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide is CC(CCCN(CC1CCOCC1)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccc(Cl)c(CNC2(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]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide?
The InChIKey is CYBURISOUWUIJJ-NNPQHJMXSA-N. The full InChI is InChI=1S/C41H54ClN3O8/c1-26(5-4-18-45(24-27-13-19-52-20-14-27)40(51)39(50)38(49)37(48)35(47)25-46)28-8-11-34(42)29(21-28)22-44-41(15-16-41)33-23-43-17-12-31(33)32-6-2-3-7-36(32)53-30-9-10-30/h2-3,6-8,11-12,17,21,23,26-27,30,35,37-39,44,46-50H,4-5,9-10,13-16,18-20,22,24-25H2,1H3/t26?,35-,37+,38-,39-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide?
(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide has a molecular weight of 752.35 g/mol, XLogP of 4.30, 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-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide is sourced from PubChem (CID 129241539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).