(2S,3R)-3-[(2R)-2-[1-[[5-[4-[11-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-11-oxoundecyl]triazol-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C54H81F3N10O7 — CID 176816990

IUPAC(2S,3R)-3-[(2R)-2-[1-[[5-[4-[11-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-11-oxoundecyl]triazol-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1ccc2c(c1)O[C@@H](C1CCN(Cc3cc(-n4cc(CCCCCCCCCCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)nn4)ccc3OC(F)(F)F)CC1)CC2)C1CC1
InChIInChI=1S/C54H81F3N10O7/c1-38(53(71)72)52(41-13-14-41)42-15-12-39-16-18-46(73-48(39)35-42)40-20-29-66(30-21-40)36-43-34-45(17-19-47(43)74-54(55,56)57)67-37-44(63-64-67)10-8-6-4-2-3-5-7-9-11-49(68)62-28-33-65(31-22-50(69)60-26-24-58)32-23-51(70)61-27-25-59/h12,15,17,19,34-35,37-38,40-41,46,52H,2-11,13-14,16,18,20-33,36,58-59H2,1H3,(H,60,69)(H,61,70)(H,62,68)(H,71,72)/t38-,46+,52-/m0/s1
InChIKeyLMRDHUJNUOSUNQ-KJLNVERZSA-N
MW1039.30 g/mol
LogP6.39
Rot. Bonds33

About (2S,3R)-3-[(2R)-2-[1-[[5-[4-[11-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-11-oxoundecyl]triazol-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

(2S,3R)-3-[(2R)-2-[1-[[5-[4-[11-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-11-oxoundecyl]triazol-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 176816990) has the molecular formula C54H81F3N10O7 and a molecular weight of 1039.30 g/mol. Its IUPAC name is (2S,3R)-3-[(2R)-2-[1-[[5-[4-[11-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-11-oxoundecyl]triazol-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2R)-2-[1-[[5-[4-[11-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-11-oxoundecyl]triazol-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID176816990
Molecular FormulaC54H81F3N10O7
Molecular Weight1039.30 g/mol
Exact Mass1038.62
IUPAC Name(2S,3R)-3-[(2R)-2-[1-[[5-[4-[11-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-11-oxoundecyl]triazol-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1ccc2c(c1)O[C@@H](C1CCN(Cc3cc(-n4cc(CCCCCCCCCCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)nn4)ccc3OC(F)(F)F)CC1)CC2)C1CC1
InChIInChI=1S/C54H81F3N10O7/c1-38(53(71)72)52(41-13-14-41)42-15-12-39-16-18-46(73-48(39)35-42)40-20-29-66(30-21-40)36-43-34-45(17-19-47(43)74-54(55,56)57)67-37-44(63-64-67)10-8-6-4-2-3-5-7-9-11-49(68)62-28-33-65(31-22-50(69)60-26-24-58)32-23-51(70)61-27-25-59/h12,15,17,19,34-35,37-38,40-41,46,52H,2-11,13-14,16,18,20-33,36,58-59H2,1H3,(H,60,69)(H,61,70)(H,62,68)(H,71,72)/t38-,46+,52-/m0/s1
InChIKeyLMRDHUJNUOSUNQ-KJLNVERZSA-N
XLogP6.39
TPSA232.29 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001039.30
LogP ≤ 56.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3R)-3-[(2R)-2-[1-[[5-[4-[11-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-11-oxoundecyl]triazol-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2R)-2-[1-[[5-[4-[11-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-11-oxoundecyl]triazol-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-[(2R)-2-[1-[[5-[4-[11-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-11-oxoundecyl]triazol-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 176816990) is (2S,3R)-3-[(2R)-2-[1-[[5-[4-[11-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-11-oxoundecyl]triazol-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-[(2R)-2-[1-[[5-[4-[11-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-11-oxoundecyl]triazol-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-[(2R)-2-[1-[[5-[4-[11-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-11-oxoundecyl]triazol-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is C[C@H](C(=O)O)[C@H](c1ccc2c(c1)O[C@@H](C1CCN(Cc3cc(-n4cc(CCCCCCCCCCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)nn4)ccc3OC(F)(F)F)CC1)CC2)C1CC1.
What is the InChIKey of (2S,3R)-3-[(2R)-2-[1-[[5-[4-[11-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-11-oxoundecyl]triazol-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is LMRDHUJNUOSUNQ-KJLNVERZSA-N. The full InChI is InChI=1S/C54H81F3N10O7/c1-38(53(71)72)52(41-13-14-41)42-15-12-39-16-18-46(73-48(39)35-42)40-20-29-66(30-21-40)36-43-34-45(17-19-47(43)74-54(55,56)57)67-37-44(63-64-67)10-8-6-4-2-3-5-7-9-11-49(68)62-28-33-65(31-22-50(69)60-26-24-58)32-23-51(70)61-27-25-59/h12,15,17,19,34-35,37-38,40-41,46,52H,2-11,13-14,16,18,20-33,36,58-59H2,1H3,(H,60,69)(H,61,70)(H,62,68)(H,71,72)/t38-,46+,52-/m0/s1.
What are the key properties of (2S,3R)-3-[(2R)-2-[1-[[5-[4-[11-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-11-oxoundecyl]triazol-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
(2S,3R)-3-[(2R)-2-[1-[[5-[4-[11-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-11-oxoundecyl]triazol-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 1039.30 g/mol, XLogP of 6.39, 33 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2R)-2-[1-[[5-[4-[11-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-11-oxoundecyl]triazol-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 176816990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).