(2R)-2-[[(2R)-2-[[(2R)-2-[[4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid

C39H44Cl2N6O7S — CID 118103680

IUPAC(2R)-2-[[(2R)-2-[[(2R)-2-[[4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1)C(=O)O
InChIInChI=1S/C39H44Cl2N6O7S/c1-22(36(49)44-24(3)39(52)53)42-35(48)23(2)43-37(50)26-10-8-25(9-11-26)19-54-34-17-29(40)27(16-30(34)41)18-45-21-55-20-33(45)38(51)47-15-14-46(28-12-13-28)31-6-4-5-7-32(31)47/h4-11,16-17,22-24,28,33H,12-15,18-21H2,1-3H3,(H,42,48)(H,43,50)(H,44,49)(H,52,53)/t22-,23-,24-,33+/m1/s1
InChIKeyZAAAFHNCKXLEKN-RYRIHFERSA-N
MW811.79 g/mol
LogP4.68
Rot. Bonds14

About (2R)-2-[[(2R)-2-[[(2R)-2-[[4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid

(2R)-2-[[(2R)-2-[[(2R)-2-[[4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 118103680) has the molecular formula C39H44Cl2N6O7S and a molecular weight of 811.79 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2R)-2-[[4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-[[(2R)-2-[[4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID118103680
Molecular FormulaC39H44Cl2N6O7S
Molecular Weight811.79 g/mol
Exact Mass810.24
IUPAC Name(2R)-2-[[(2R)-2-[[(2R)-2-[[4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1)C(=O)O
InChIInChI=1S/C39H44Cl2N6O7S/c1-22(36(49)44-24(3)39(52)53)42-35(48)23(2)43-37(50)26-10-8-25(9-11-26)19-54-34-17-29(40)27(16-30(34)41)18-45-21-55-20-33(45)38(51)47-15-14-46(28-12-13-28)31-6-4-5-7-32(31)47/h4-11,16-17,22-24,28,33H,12-15,18-21H2,1-3H3,(H,42,48)(H,43,50)(H,44,49)(H,52,53)/t22-,23-,24-,33+/m1/s1
InChIKeyZAAAFHNCKXLEKN-RYRIHFERSA-N
XLogP4.68
TPSA160.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500811.79
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[(2R)-2-[[(2R)-2-[[4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-[[4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-[[4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid (CID 118103680) is (2R)-2-[[(2R)-2-[[(2R)-2-[[4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2R)-2-[[4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-[[(2R)-2-[[4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid is C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-2-[[(2R)-2-[[4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is ZAAAFHNCKXLEKN-RYRIHFERSA-N. The full InChI is InChI=1S/C39H44Cl2N6O7S/c1-22(36(49)44-24(3)39(52)53)42-35(48)23(2)43-37(50)26-10-8-25(9-11-26)19-54-34-17-29(40)27(16-30(34)41)18-45-21-55-20-33(45)38(51)47-15-14-46(28-12-13-28)31-6-4-5-7-32(31)47/h4-11,16-17,22-24,28,33H,12-15,18-21H2,1-3H3,(H,42,48)(H,43,50)(H,44,49)(H,52,53)/t22-,23-,24-,33+/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-[[(2R)-2-[[4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?
(2R)-2-[[(2R)-2-[[(2R)-2-[[4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 811.79 g/mol, XLogP of 4.68, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[[(2R)-2-[[4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 118103680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).