(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-tetrahydroxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide

C40H59Cl2N5O11 — CID 118103636

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-tetrahydroxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
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)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C40H59Cl2N5O11/c1-44(20-30(49)34(53)36(55)37(56)38(57)45(2)21-31(50)33(52)35(54)32(51)22-48)14-6-5-7-23-17-27(42)24(18-26(23)41)19-43-40(12-13-40)39(58)47-16-15-46(25-10-11-25)28-8-3-4-9-29(28)47/h3-4,8-9,17-18,25,30-37,43,48-56H,5-7,10-16,19-22H2,1-2H3/t30-,31-,32+,33+,34+,35+,36-,37-/m0/s1
InChIKeyVSLUPSDKRVPHHN-RCNKBNMFSA-N
MW856.84 g/mol
LogP-0.78
Rot. Bonds22

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-tetrahydroxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide

(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-tetrahydroxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide (PubChem CID 118103636) has the molecular formula C40H59Cl2N5O11 and a molecular weight of 856.84 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-tetrahydroxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide.

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-tetrahydroxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
PubChem CID118103636
Molecular FormulaC40H59Cl2N5O11
Molecular Weight856.84 g/mol
Exact Mass855.36
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-tetrahydroxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
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)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C40H59Cl2N5O11/c1-44(20-30(49)34(53)36(55)37(56)38(57)45(2)21-31(50)33(52)35(54)32(51)22-48)14-6-5-7-23-17-27(42)24(18-26(23)41)19-43-40(12-13-40)39(58)47-16-15-46(25-10-11-25)28-8-3-4-9-29(28)47/h3-4,8-9,17-18,25,30-37,43,48-56H,5-7,10-16,19-22H2,1-2H3/t30-,31-,32+,33+,34+,35+,36-,37-/m0/s1
InChIKeyVSLUPSDKRVPHHN-RCNKBNMFSA-N
XLogP-0.78
TPSA241.20 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.84
LogP ≤ 5-0.78
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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-tetrahydroxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide 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-tetrahydroxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
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-tetrahydroxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide (CID 118103636) 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-tetrahydroxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide.
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-tetrahydroxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
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-tetrahydroxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide 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)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
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-tetrahydroxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
The InChIKey is VSLUPSDKRVPHHN-RCNKBNMFSA-N. The full InChI is InChI=1S/C40H59Cl2N5O11/c1-44(20-30(49)34(53)36(55)37(56)38(57)45(2)21-31(50)33(52)35(54)32(51)22-48)14-6-5-7-23-17-27(42)24(18-26(23)41)19-43-40(12-13-40)39(58)47-16-15-46(25-10-11-25)28-8-3-4-9-29(28)47/h3-4,8-9,17-18,25,30-37,43,48-56H,5-7,10-16,19-22H2,1-2H3/t30-,31-,32+,33+,34+,35+,36-,37-/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-tetrahydroxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
(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-tetrahydroxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide has a molecular weight of 856.84 g/mol, XLogP of -0.78, 22 rotatable bonds, 10 hydrogen bond donors, and 14 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-tetrahydroxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide is sourced from PubChem (CID 118103636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).