1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[[4-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoyl]amino]pentanedioate

C48H75N3O12 — CID 58079456

IUPAC1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[[4-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)N(CCC(=O)OC(C)(C)C)Cc1ccc(C(=O)N[C@H](CCC(=O)ON2C(=O)CCC2=O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C48H75N3O12/c1-46(2,3)60-41(55)23-21-19-17-15-13-11-10-12-14-16-18-20-22-38(52)50(33-32-42(56)61-47(4,5)6)34-35-24-26-36(27-25-35)44(58)49-37(45(59)62-48(7,8)9)28-31-43(57)63-51-39(53)29-30-40(51)54/h24-27,37H,10-23,28-34H2,1-9H3,(H,49,58)/t37-/m1/s1
InChIKeyKQWIQWJUOQBEFW-DIPNUNPCSA-N
MW886.14 g/mol
LogP8.38
Rot. Bonds27

About 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[[4-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoyl]amino]pentanedioate

1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[[4-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoyl]amino]pentanedioate (PubChem CID 58079456) has the molecular formula C48H75N3O12 and a molecular weight of 886.14 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[[4-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[[4-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoyl]amino]pentanedioate
PubChem CID58079456
Molecular FormulaC48H75N3O12
Molecular Weight886.14 g/mol
Exact Mass885.54
IUPAC Name1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[[4-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)N(CCC(=O)OC(C)(C)C)Cc1ccc(C(=O)N[C@H](CCC(=O)ON2C(=O)CCC2=O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C48H75N3O12/c1-46(2,3)60-41(55)23-21-19-17-15-13-11-10-12-14-16-18-20-22-38(52)50(33-32-42(56)61-47(4,5)6)34-35-24-26-36(27-25-35)44(58)49-37(45(59)62-48(7,8)9)28-31-43(57)63-51-39(53)29-30-40(51)54/h24-27,37H,10-23,28-34H2,1-9H3,(H,49,58)/t37-/m1/s1
InChIKeyKQWIQWJUOQBEFW-DIPNUNPCSA-N
XLogP8.38
TPSA191.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.14
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[[4-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoyl]amino]pentanedioate with MolForge

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Related Compounds

1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-(octanoylamino)pentanedioate
CID 87094380
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(hexadecanoylamino)pentanedioate
CID 87093561
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
CID 133081009
(2,5-dihydroxypyrrol-1-yl) 4-[[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate
CID 91405824
1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
CID 87253097
ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
CID 67876922
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate
CID 166869188
ditert-butyl (2R)-2-[[(3S)-7-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
CID 154599884
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate
CID 166007558
ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate
CID 88510150
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 59709136

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[[4-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoyl]amino]pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[[4-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoyl]amino]pentanedioate (CID 58079456) is 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[[4-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoyl]amino]pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[[4-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoyl]amino]pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[[4-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoyl]amino]pentanedioate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)N(CCC(=O)OC(C)(C)C)Cc1ccc(C(=O)N[C@H](CCC(=O)ON2C(=O)CCC2=O)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[[4-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoyl]amino]pentanedioate?
The InChIKey is KQWIQWJUOQBEFW-DIPNUNPCSA-N. The full InChI is InChI=1S/C48H75N3O12/c1-46(2,3)60-41(55)23-21-19-17-15-13-11-10-12-14-16-18-20-22-38(52)50(33-32-42(56)61-47(4,5)6)34-35-24-26-36(27-25-35)44(58)49-37(45(59)62-48(7,8)9)28-31-43(57)63-51-39(53)29-30-40(51)54/h24-27,37H,10-23,28-34H2,1-9H3,(H,49,58)/t37-/m1/s1.
What are the key properties of 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[[4-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoyl]amino]pentanedioate?
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[[4-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoyl]amino]pentanedioate has a molecular weight of 886.14 g/mol, XLogP of 8.38, 27 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[[4-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoyl]amino]pentanedioate is sourced from PubChem (CID 58079456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).