(2S,3S,4R,5S)-6-[3-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-methylamino]propylamino]-2,3,4,5-tetrahydroxyhexanoic acid

C39H49Cl2N3O9 — CID 129241817

IUPAC(2S,3S,4R,5S)-6-[3-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-methylamino]propylamino]-2,3,4,5-tetrahydroxyhexanoic acid
SMILESCN(CCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)C(=O)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl
InChIInChI=1S/C39H49Cl2N3O9/c1-44(18-6-16-42-22-32(45)35(47)36(48)37(49)38(50)51)34(46)10-5-2-7-24-19-31(41)25(20-30(24)40)23-52-39(14-15-39)29-21-43-17-13-27(29)28-8-3-4-9-33(28)53-26-11-12-26/h3-4,8-9,13,17,19-21,26,32,35-37,42,45,47-49H,2,5-7,10-12,14-16,18,22-23H2,1H3,(H,50,51)/t32-,35+,36-,37-/m0/s1
InChIKeyYIUQPZYRNGXNRO-LCQIAIPXSA-N
MW774.74 g/mol
LogP4.48
Rot. Bonds22

About (2S,3S,4R,5S)-6-[3-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-methylamino]propylamino]-2,3,4,5-tetrahydroxyhexanoic acid

(2S,3S,4R,5S)-6-[3-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-methylamino]propylamino]-2,3,4,5-tetrahydroxyhexanoic acid (PubChem CID 129241817) has the molecular formula C39H49Cl2N3O9 and a molecular weight of 774.74 g/mol. Its IUPAC name is (2S,3S,4R,5S)-6-[3-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-methylamino]propylamino]-2,3,4,5-tetrahydroxyhexanoic acid.

Molecular Properties

Compound Name(2S,3S,4R,5S)-6-[3-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-methylamino]propylamino]-2,3,4,5-tetrahydroxyhexanoic acid
PubChem CID129241817
Molecular FormulaC39H49Cl2N3O9
Molecular Weight774.74 g/mol
Exact Mass773.28
IUPAC Name(2S,3S,4R,5S)-6-[3-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-methylamino]propylamino]-2,3,4,5-tetrahydroxyhexanoic acid
SMILESCN(CCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)C(=O)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl
InChIInChI=1S/C39H49Cl2N3O9/c1-44(18-6-16-42-22-32(45)35(47)36(48)37(49)38(50)51)34(46)10-5-2-7-24-19-31(41)25(20-30(24)40)23-52-39(14-15-39)29-21-43-17-13-27(29)28-8-3-4-9-33(28)53-26-11-12-26/h3-4,8-9,13,17,19-21,26,32,35-37,42,45,47-49H,2,5-7,10-12,14-16,18,22-23H2,1H3,(H,50,51)/t32-,35+,36-,37-/m0/s1
InChIKeyYIUQPZYRNGXNRO-LCQIAIPXSA-N
XLogP4.48
TPSA181.91 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.74
LogP ≤ 54.48
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)-6-[3-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-methylamino]propylamino]-2,3,4,5-tetrahydroxyhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-6-[3-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-methylamino]propylamino]-2,3,4,5-tetrahydroxyhexanoic acid?
The IUPAC name of (2S,3S,4R,5S)-6-[3-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-methylamino]propylamino]-2,3,4,5-tetrahydroxyhexanoic acid (CID 129241817) is (2S,3S,4R,5S)-6-[3-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-methylamino]propylamino]-2,3,4,5-tetrahydroxyhexanoic acid.
What is the SMILES notation for (2S,3S,4R,5S)-6-[3-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-methylamino]propylamino]-2,3,4,5-tetrahydroxyhexanoic acid?
The canonical SMILES for (2S,3S,4R,5S)-6-[3-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-methylamino]propylamino]-2,3,4,5-tetrahydroxyhexanoic acid is CN(CCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)C(=O)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl.
What is the InChIKey of (2S,3S,4R,5S)-6-[3-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-methylamino]propylamino]-2,3,4,5-tetrahydroxyhexanoic acid?
The InChIKey is YIUQPZYRNGXNRO-LCQIAIPXSA-N. The full InChI is InChI=1S/C39H49Cl2N3O9/c1-44(18-6-16-42-22-32(45)35(47)36(48)37(49)38(50)51)34(46)10-5-2-7-24-19-31(41)25(20-30(24)40)23-52-39(14-15-39)29-21-43-17-13-27(29)28-8-3-4-9-33(28)53-26-11-12-26/h3-4,8-9,13,17,19-21,26,32,35-37,42,45,47-49H,2,5-7,10-12,14-16,18,22-23H2,1H3,(H,50,51)/t32-,35+,36-,37-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-6-[3-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-methylamino]propylamino]-2,3,4,5-tetrahydroxyhexanoic acid?
(2S,3S,4R,5S)-6-[3-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-methylamino]propylamino]-2,3,4,5-tetrahydroxyhexanoic acid has a molecular weight of 774.74 g/mol, XLogP of 4.48, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-6-[3-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-methylamino]propylamino]-2,3,4,5-tetrahydroxyhexanoic acid is sourced from PubChem (CID 129241817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).