methyl 3-[[3-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]methyl]benzoate

C37H51N5O6 — CID 101093089

IUPACmethyl 3-[[3-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCCC(C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c3c[nH]c4ccccc34)C2)c1
InChIInChI=1S/C37H51N5O6/c1-24(29-21-39-30-16-7-6-15-28(29)30)32(34(44)40-31(17-8-9-18-38)36(46)48-37(2,3)4)41-33(43)27-14-11-19-42(23-27)22-25-12-10-13-26(20-25)35(45)47-5/h6-7,10,12-13,15-16,20-21,24,27,31-32,39H,8-9,11,14,17-19,22-23,38H2,1-5H3,(H,40,44)(H,41,43)/t24-,27?,31-,32-/m0/s1
InChIKeyKFRZKOUCOUFIIC-IIVLPICBSA-N
MW661.84 g/mol
LogP4.41
Rot. Bonds14

About methyl 3-[[3-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]methyl]benzoate

methyl 3-[[3-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]methyl]benzoate (PubChem CID 101093089) has the molecular formula C37H51N5O6 and a molecular weight of 661.84 g/mol. Its IUPAC name is methyl 3-[[3-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]methyl]benzoate
PubChem CID101093089
Molecular FormulaC37H51N5O6
Molecular Weight661.84 g/mol
Exact Mass661.38
IUPAC Namemethyl 3-[[3-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCCC(C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c3c[nH]c4ccccc34)C2)c1
InChIInChI=1S/C37H51N5O6/c1-24(29-21-39-30-16-7-6-15-28(29)30)32(34(44)40-31(17-8-9-18-38)36(46)48-37(2,3)4)41-33(43)27-14-11-19-42(23-27)22-25-12-10-13-26(20-25)35(45)47-5/h6-7,10,12-13,15-16,20-21,24,27,31-32,39H,8-9,11,14,17-19,22-23,38H2,1-5H3,(H,40,44)(H,41,43)/t24-,27?,31-,32-/m0/s1
InChIKeyKFRZKOUCOUFIIC-IIVLPICBSA-N
XLogP4.41
TPSA155.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.84
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[[3-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

tert-butyl 6-amino-2-[[2-[(1-benzylpiperidine-3-carbonyl)amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate
CID 21334277
tert-butyl (2S)-6-amino-2-[[(2S,3S)-3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoyl]amino]hexanoate
CID 101093121
tert-butyl (2S)-6-amino-2-[[(2S,3S)-2-[[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate
CID 101093100
tert-butyl 2-[[3-(1H-indol-3-yl)-2-[(1-methylpiperidine-3-carbonyl)amino]butanoyl]amino]-6-(methylamino)hexanoate
CID 21334266
methyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 120837370
tert-butyl 6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]butanoyl]amino]hexanoate
CID 10372019
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
(2R,3S)-N-[3-(aminomethyl)phenyl]-2-[[2-(1-benzoylpiperidin-4-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)butanamide
CID 58723562
(3R)-1-benzyl-N-propan-2-ylpiperidine-3-carboxamide
CID 93490052
tert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate
CID 102020139
tert-butyl 4-[3-[(3R)-3-[[5-(1H-indol-3-yl)-1-methoxy-1-oxopentan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70180943
N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-benzylpiperidine-3-carboxamide
CID 58590778

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]methyl]benzoate (CID 101093089) is methyl 3-[[3-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCCC(C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c3c[nH]c4ccccc34)C2)c1.
What is the InChIKey of methyl 3-[[3-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]methyl]benzoate?
The InChIKey is KFRZKOUCOUFIIC-IIVLPICBSA-N. The full InChI is InChI=1S/C37H51N5O6/c1-24(29-21-39-30-16-7-6-15-28(29)30)32(34(44)40-31(17-8-9-18-38)36(46)48-37(2,3)4)41-33(43)27-14-11-19-42(23-27)22-25-12-10-13-26(20-25)35(45)47-5/h6-7,10,12-13,15-16,20-21,24,27,31-32,39H,8-9,11,14,17-19,22-23,38H2,1-5H3,(H,40,44)(H,41,43)/t24-,27?,31-,32-/m0/s1.
What are the key properties of methyl 3-[[3-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]methyl]benzoate?
methyl 3-[[3-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 661.84 g/mol, XLogP of 4.41, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 101093089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).