[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoate

C68H112N6O19 — CID 45267952

IUPAC[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoate
SMILESCC[C@H](C)[C@@H](OC(=O)[C@@H](NC(=O)[C@H](C)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C(=O)O[C@@H](C)C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@@H](C)C(=O)N[C@H](C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C
InChIInChI=1S/C68H112N6O19/c1-25-41(17)54(91-65(84)51(38(11)12)69-56(75)43(19)87-33-46-30-28-27-29-31-46)60(79)73-49(36(7)8)63(82)89-45(21)58(77)71-52(39(13)14)66(85)92-55(42(18)26-2)61(80)74-48(35(5)6)62(81)88-44(20)57(76)70-50(37(9)10)64(83)90-47(32-34(3)4)59(78)72-53(40(15)16)67(86)93-68(22,23)24/h27-31,34-45,47-55H,25-26,32-33H2,1-24H3,(H,69,75)(H,70,76)(H,71,77)(H,72,78)(H,73,79)(H,74,80)/t41-,42-,43-,44-,45-,47+,48+,49+,50-,51-,52-,53+,54+,55+/m0/s1
InChIKeyZYQLHXULDYIJKE-BVKWACMPSA-N
MW1317.67 g/mol
LogP6.52
Rot. Bonds38

About [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoate

[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoate (PubChem CID 45267952) has the molecular formula C68H112N6O19 and a molecular weight of 1317.67 g/mol. Its IUPAC name is [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoate.

Molecular Properties

Compound Name[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoate
PubChem CID45267952
Molecular FormulaC68H112N6O19
Molecular Weight1317.67 g/mol
Exact Mass1316.80
IUPAC Name[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoate
SMILESCC[C@H](C)[C@@H](OC(=O)[C@@H](NC(=O)[C@H](C)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C(=O)O[C@@H](C)C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@@H](C)C(=O)N[C@H](C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C
InChIInChI=1S/C68H112N6O19/c1-25-41(17)54(91-65(84)51(38(11)12)69-56(75)43(19)87-33-46-30-28-27-29-31-46)60(79)73-49(36(7)8)63(82)89-45(21)58(77)71-52(39(13)14)66(85)92-55(42(18)26-2)61(80)74-48(35(5)6)62(81)88-44(20)57(76)70-50(37(9)10)64(83)90-47(32-34(3)4)59(78)72-53(40(15)16)67(86)93-68(22,23)24/h27-31,34-45,47-55H,25-26,32-33H2,1-24H3,(H,69,75)(H,70,76)(H,71,77)(H,72,78)(H,73,79)(H,74,80)/t41-,42-,43-,44-,45-,47+,48+,49+,50-,51-,52-,53+,54+,55+/m0/s1
InChIKeyZYQLHXULDYIJKE-BVKWACMPSA-N
XLogP6.52
TPSA341.63 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001317.67
LogP ≤ 56.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoate?
The IUPAC name of [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoate (CID 45267952) is [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoate.
What is the SMILES notation for [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoate?
The canonical SMILES for [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoate is CC[C@H](C)[C@@H](OC(=O)[C@@H](NC(=O)[C@H](C)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C(=O)O[C@@H](C)C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@@H](C)C(=O)N[C@H](C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C.
What is the InChIKey of [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoate?
The InChIKey is ZYQLHXULDYIJKE-BVKWACMPSA-N. The full InChI is InChI=1S/C68H112N6O19/c1-25-41(17)54(91-65(84)51(38(11)12)69-56(75)43(19)87-33-46-30-28-27-29-31-46)60(79)73-49(36(7)8)63(82)89-45(21)58(77)71-52(39(13)14)66(85)92-55(42(18)26-2)61(80)74-48(35(5)6)62(81)88-44(20)57(76)70-50(37(9)10)64(83)90-47(32-34(3)4)59(78)72-53(40(15)16)67(86)93-68(22,23)24/h27-31,34-45,47-55H,25-26,32-33H2,1-24H3,(H,69,75)(H,70,76)(H,71,77)(H,72,78)(H,73,79)(H,74,80)/t41-,42-,43-,44-,45-,47+,48+,49+,50-,51-,52-,53+,54+,55+/m0/s1.
What are the key properties of [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoate?
[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoate has a molecular weight of 1317.67 g/mol, XLogP of 6.52, 38 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-[(2R)-3-methyl-2-[[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoyl]oxypropanoyl]amino]butanoate is sourced from PubChem (CID 45267952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).