tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate

C40H62N8O6 — CID 59985194

IUPACtert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)CCNC1CCN(C(=O)N[C@H](Cc2c[nH]c3ccccc23)c2ncc(C(C)(C)C(=O)N[C@H](CCCCN)C(=O)OC(C)(C)C)[nH]2)CC1
InChIInChI=1S/C40H62N8O6/c1-38(2,3)53-33(49)16-20-42-27-17-21-48(22-18-27)37(52)46-31(23-26-24-43-29-14-10-9-13-28(26)29)34-44-25-32(47-34)40(7,8)36(51)45-30(15-11-12-19-41)35(50)54-39(4,5)6/h9-10,13-14,24-25,27,30-31,42-43H,11-12,15-23,41H2,1-8H3,(H,44,47)(H,45,51)(H,46,52)/t30-,31-/m1/s1
InChIKeyQZZCQWDIIBNUFI-FIRIVFDPSA-N
MW750.99 g/mol
LogP4.90
Rot. Bonds16

About tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate

tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate (PubChem CID 59985194) has the molecular formula C40H62N8O6 and a molecular weight of 750.99 g/mol. Its IUPAC name is tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate
PubChem CID59985194
Molecular FormulaC40H62N8O6
Molecular Weight750.99 g/mol
Exact Mass750.48
IUPAC Nametert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)CCNC1CCN(C(=O)N[C@H](Cc2c[nH]c3ccccc23)c2ncc(C(C)(C)C(=O)N[C@H](CCCCN)C(=O)OC(C)(C)C)[nH]2)CC1
InChIInChI=1S/C40H62N8O6/c1-38(2,3)53-33(49)16-20-42-27-17-21-48(22-18-27)37(52)46-31(23-26-24-43-29-14-10-9-13-28(26)29)34-44-25-32(47-34)40(7,8)36(51)45-30(15-11-12-19-41)35(50)54-39(4,5)6/h9-10,13-14,24-25,27,30-31,42-43H,11-12,15-23,41H2,1-8H3,(H,44,47)(H,45,51)(H,46,52)/t30-,31-/m1/s1
InChIKeyQZZCQWDIIBNUFI-FIRIVFDPSA-N
XLogP4.90
TPSA196.56 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.99
LogP ≤ 54.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate with MolForge

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Related Compounds

tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate
CID 58904775
tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[(4-phenylpiperazine-1-carbonyl)amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate
CID 59985174
tert-butyl (2R)-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;molecular hydrogen
CID 160766551
2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid
CID 20756586
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
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)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate
CID 102020139
CID 161183001
CID 161183001
tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate
CID 163827195
6-amino-2-[[2-[(4-benzoylpiperidine-1-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 139885070
tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70060277
tert-butyl 6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(1-propan-2-ylsulfonylpiperidine-4-carbonyl)amino]butanoyl]amino]hexanoate
CID 59890522

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate?
The IUPAC name of tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate (CID 59985194) is tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate.
What is the SMILES notation for tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate?
The canonical SMILES for tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate is CC(C)(C)OC(=O)CCNC1CCN(C(=O)N[C@H](Cc2c[nH]c3ccccc23)c2ncc(C(C)(C)C(=O)N[C@H](CCCCN)C(=O)OC(C)(C)C)[nH]2)CC1.
What is the InChIKey of tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate?
The InChIKey is QZZCQWDIIBNUFI-FIRIVFDPSA-N. The full InChI is InChI=1S/C40H62N8O6/c1-38(2,3)53-33(49)16-20-42-27-17-21-48(22-18-27)37(52)46-31(23-26-24-43-29-14-10-9-13-28(26)29)34-44-25-32(47-34)40(7,8)36(51)45-30(15-11-12-19-41)35(50)54-39(4,5)6/h9-10,13-14,24-25,27,30-31,42-43H,11-12,15-23,41H2,1-8H3,(H,44,47)(H,45,51)(H,46,52)/t30-,31-/m1/s1.
What are the key properties of tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate?
tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate has a molecular weight of 750.99 g/mol, XLogP of 4.90, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate is sourced from PubChem (CID 59985194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).