(2S,3S,4R,5S)-6-[4-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]butyl-methylamino]-2,3,4,5-tetrahydroxyhexanoic acid

C33H44Cl2N4O7 — CID 118103632

IUPAC(2S,3S,4R,5S)-6-[4-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]butyl-methylamino]-2,3,4,5-tetrahydroxyhexanoic acid
SMILESCN(CCCCc1cc(Cl)c(CNC2(C(=O)N3CCN(C4CC4)c4ccccc43)CC2)cc1Cl)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C33H44Cl2N4O7/c1-37(19-27(40)28(41)29(42)30(43)31(44)45)13-5-4-6-20-16-24(35)21(17-23(20)34)18-36-33(11-12-33)32(46)39-15-14-38(22-9-10-22)25-7-2-3-8-26(25)39/h2-3,7-8,16-17,22,27-30,36,40-43H,4-6,9-15,18-19H2,1H3,(H,44,45)/t27-,28+,29-,30-/m0/s1
InChIKeyLOTHNUKVAGULDG-XJYHXZFBSA-N
MW679.64 g/mol
LogP2.41
Rot. Bonds16

About (2S,3S,4R,5S)-6-[4-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]butyl-methylamino]-2,3,4,5-tetrahydroxyhexanoic acid

(2S,3S,4R,5S)-6-[4-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]butyl-methylamino]-2,3,4,5-tetrahydroxyhexanoic acid (PubChem CID 118103632) has the molecular formula C33H44Cl2N4O7 and a molecular weight of 679.64 g/mol. Its IUPAC name is (2S,3S,4R,5S)-6-[4-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]butyl-methylamino]-2,3,4,5-tetrahydroxyhexanoic acid.

Molecular Properties

Compound Name(2S,3S,4R,5S)-6-[4-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]butyl-methylamino]-2,3,4,5-tetrahydroxyhexanoic acid
PubChem CID118103632
Molecular FormulaC33H44Cl2N4O7
Molecular Weight679.64 g/mol
Exact Mass678.26
IUPAC Name(2S,3S,4R,5S)-6-[4-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]butyl-methylamino]-2,3,4,5-tetrahydroxyhexanoic acid
SMILESCN(CCCCc1cc(Cl)c(CNC2(C(=O)N3CCN(C4CC4)c4ccccc43)CC2)cc1Cl)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C33H44Cl2N4O7/c1-37(19-27(40)28(41)29(42)30(43)31(44)45)13-5-4-6-20-16-24(35)21(17-23(20)34)18-36-33(11-12-33)32(46)39-15-14-38(22-9-10-22)25-7-2-3-8-26(25)39/h2-3,7-8,16-17,22,27-30,36,40-43H,4-6,9-15,18-19H2,1H3,(H,44,45)/t27-,28+,29-,30-/m0/s1
InChIKeyLOTHNUKVAGULDG-XJYHXZFBSA-N
XLogP2.41
TPSA157.04 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.64
LogP ≤ 52.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5S)-6-[4-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]butyl-methylamino]-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-[4-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]butyl-methylamino]-2,3,4,5-tetrahydroxyhexanoic acid?
The IUPAC name of (2S,3S,4R,5S)-6-[4-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]butyl-methylamino]-2,3,4,5-tetrahydroxyhexanoic acid (CID 118103632) is (2S,3S,4R,5S)-6-[4-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]butyl-methylamino]-2,3,4,5-tetrahydroxyhexanoic acid.
What is the SMILES notation for (2S,3S,4R,5S)-6-[4-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]butyl-methylamino]-2,3,4,5-tetrahydroxyhexanoic acid?
The canonical SMILES for (2S,3S,4R,5S)-6-[4-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]butyl-methylamino]-2,3,4,5-tetrahydroxyhexanoic acid is CN(CCCCc1cc(Cl)c(CNC2(C(=O)N3CCN(C4CC4)c4ccccc43)CC2)cc1Cl)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S,4R,5S)-6-[4-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]butyl-methylamino]-2,3,4,5-tetrahydroxyhexanoic acid?
The InChIKey is LOTHNUKVAGULDG-XJYHXZFBSA-N. The full InChI is InChI=1S/C33H44Cl2N4O7/c1-37(19-27(40)28(41)29(42)30(43)31(44)45)13-5-4-6-20-16-24(35)21(17-23(20)34)18-36-33(11-12-33)32(46)39-15-14-38(22-9-10-22)25-7-2-3-8-26(25)39/h2-3,7-8,16-17,22,27-30,36,40-43H,4-6,9-15,18-19H2,1H3,(H,44,45)/t27-,28+,29-,30-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-6-[4-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]butyl-methylamino]-2,3,4,5-tetrahydroxyhexanoic acid?
(2S,3S,4R,5S)-6-[4-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]butyl-methylamino]-2,3,4,5-tetrahydroxyhexanoic acid has a molecular weight of 679.64 g/mol, XLogP of 2.41, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-6-[4-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]butyl-methylamino]-2,3,4,5-tetrahydroxyhexanoic acid is sourced from PubChem (CID 118103632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).