(2R,3S,4R,5R)-N-[3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butylcarbamoyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide

C45H67Cl2N7O15S — CID 118103669

IUPAC(2R,3S,4R,5R)-N-[3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butylcarbamoyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESO=C(NCCCN(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCCCOc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C45H67Cl2N7O15S/c46-28-20-35(29(47)19-26(28)21-52-25-70-24-32(52)44(67)54-17-16-53(27-9-10-27)30-7-1-2-8-31(30)54)69-18-4-3-11-50-45(68)51(14-5-12-48-42(65)40(63)38(61)36(59)33(57)22-55)15-6-13-49-43(66)41(64)39(62)37(60)34(58)23-56/h1-2,7-8,19-20,27,32-34,36-41,55-64H,3-6,9-18,21-25H2,(H,48,65)(H,49,66)(H,50,68)/t32-,33+,34+,36+,37+,38-,39-,40+,41+/m0/s1
InChIKeyMWROCFGTUYEBMJ-NKEXOLEJSA-N
MW1049.04 g/mol
LogP-2.06
Rot. Bonds28

About (2R,3S,4R,5R)-N-[3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butylcarbamoyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide

(2R,3S,4R,5R)-N-[3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butylcarbamoyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 118103669) has the molecular formula C45H67Cl2N7O15S and a molecular weight of 1049.04 g/mol. Its IUPAC name is (2R,3S,4R,5R)-N-[3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butylcarbamoyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

Compound Name(2R,3S,4R,5R)-N-[3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butylcarbamoyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide
PubChem CID118103669
Molecular FormulaC45H67Cl2N7O15S
Molecular Weight1049.04 g/mol
Exact Mass1047.38
IUPAC Name(2R,3S,4R,5R)-N-[3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butylcarbamoyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESO=C(NCCCN(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCCCOc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C45H67Cl2N7O15S/c46-28-20-35(29(47)19-26(28)21-52-25-70-24-32(52)44(67)54-17-16-53(27-9-10-27)30-7-1-2-8-31(30)54)69-18-4-3-11-50-45(68)51(14-5-12-48-42(65)40(63)38(61)36(59)33(57)22-55)15-6-13-49-43(66)41(64)39(62)37(60)34(58)23-56/h1-2,7-8,19-20,27,32-34,36-41,55-64H,3-6,9-18,21-25H2,(H,48,65)(H,49,66)(H,50,68)/t32-,33+,34+,36+,37+,38-,39-,40+,41+/m0/s1
InChIKeyMWROCFGTUYEBMJ-NKEXOLEJSA-N
XLogP-2.06
TPSA328.86 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.04
LogP ≤ 5-2.06
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-N-[3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butylcarbamoyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-N-[3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butylcarbamoyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide?
The IUPAC name of (2R,3S,4R,5R)-N-[3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butylcarbamoyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide (CID 118103669) is (2R,3S,4R,5R)-N-[3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butylcarbamoyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide.
What is the SMILES notation for (2R,3S,4R,5R)-N-[3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butylcarbamoyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide?
The canonical SMILES for (2R,3S,4R,5R)-N-[3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butylcarbamoyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide is O=C(NCCCN(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCCCOc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-N-[3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butylcarbamoyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide?
The InChIKey is MWROCFGTUYEBMJ-NKEXOLEJSA-N. The full InChI is InChI=1S/C45H67Cl2N7O15S/c46-28-20-35(29(47)19-26(28)21-52-25-70-24-32(52)44(67)54-17-16-53(27-9-10-27)30-7-1-2-8-31(30)54)69-18-4-3-11-50-45(68)51(14-5-12-48-42(65)40(63)38(61)36(59)33(57)22-55)15-6-13-49-43(66)41(64)39(62)37(60)34(58)23-56/h1-2,7-8,19-20,27,32-34,36-41,55-64H,3-6,9-18,21-25H2,(H,48,65)(H,49,66)(H,50,68)/t32-,33+,34+,36+,37+,38-,39-,40+,41+/m0/s1.
What are the key properties of (2R,3S,4R,5R)-N-[3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butylcarbamoyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide?
(2R,3S,4R,5R)-N-[3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butylcarbamoyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 1049.04 g/mol, XLogP of -2.06, 28 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-N-[3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butylcarbamoyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 118103669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).