tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

C36H51N3O7 — CID 6705891

IUPACtert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCC(=O)NCCCCCC(=O)Nc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN3CCC[C@H]3C(=O)OC(C)(C)C)O2)cc1
InChIInChI=1S/C36H51N3O7/c1-24-31(22-39-21-9-10-30(39)34(43)46-36(3,4)5)44-35(45-33(24)27-14-12-26(23-40)13-15-27)28-16-18-29(19-17-28)38-32(42)11-7-6-8-20-37-25(2)41/h12-19,24,30-31,33,35,40H,6-11,20-23H2,1-5H3,(H,37,41)(H,38,42)/t24-,30+,31+,33?,35+/m1/s1
InChIKeyYBBSVOPTWGWOOB-ONWXCAHMSA-N
MW637.82 g/mol
LogP5.41
Rot. Bonds13

About tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 6705891) has the molecular formula C36H51N3O7 and a molecular weight of 637.82 g/mol. Its IUPAC name is tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID6705891
Molecular FormulaC36H51N3O7
Molecular Weight637.82 g/mol
Exact Mass637.37
IUPAC Nametert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCC(=O)NCCCCCC(=O)Nc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN3CCC[C@H]3C(=O)OC(C)(C)C)O2)cc1
InChIInChI=1S/C36H51N3O7/c1-24-31(22-39-21-9-10-30(39)34(43)46-36(3,4)5)44-35(45-33(24)27-14-12-26(23-40)13-15-27)28-16-18-29(19-17-28)38-32(42)11-7-6-8-20-37-25(2)41/h12-19,24,30-31,33,35,40H,6-11,20-23H2,1-5H3,(H,37,41)(H,38,42)/t24-,30+,31+,33?,35+/m1/s1
InChIKeyYBBSVOPTWGWOOB-ONWXCAHMSA-N
XLogP5.41
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.82
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6691304
5-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6705888
tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6708004
6-acetamido-N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide
CID 6704307
5-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6685556
6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide
CID 3394116
tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 4280397
4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6691300
tert-butyl 1-[[2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 4624253
tert-butyl 1-[[2-[4-[(2-acetyloxypropanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 4649392
tert-butyl (2S)-1-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6685586
tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6705880

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 6705891) is tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is CC(=O)NCCCCCC(=O)Nc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN3CCC[C@H]3C(=O)OC(C)(C)C)O2)cc1.
What is the InChIKey of tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is YBBSVOPTWGWOOB-ONWXCAHMSA-N. The full InChI is InChI=1S/C36H51N3O7/c1-24-31(22-39-21-9-10-30(39)34(43)46-36(3,4)5)44-35(45-33(24)27-14-12-26(23-40)13-15-27)28-16-18-29(19-17-28)38-32(42)11-7-6-8-20-37-25(2)41/h12-19,24,30-31,33,35,40H,6-11,20-23H2,1-5H3,(H,37,41)(H,38,42)/t24-,30+,31+,33?,35+/m1/s1.
What are the key properties of tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 637.82 g/mol, XLogP of 5.41, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 6705891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).