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

C38H58N8O6 — CID 58904775

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC1CCN(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/C38H58N8O6/c1-36(2,3)51-32(47)28(15-11-12-18-39)43-33(48)38(7,8)30-23-41-31(45-30)29(21-24-22-40-27-14-10-9-13-26(24)27)44-34(49)46-19-16-25(17-20-46)42-35(50)52-37(4,5)6/h9-10,13-14,22-23,25,28-29,40H,11-12,15-21,39H2,1-8H3,(H,41,45)(H,42,50)(H,43,48)(H,44,49)/t28-,29-/m1/s1
InChIKeyBLJIOJNBAVOWAI-FQLXRVMXSA-N
MW722.93 g/mol
LogP5.11
Rot. Bonds13

About 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

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 (PubChem CID 58904775) has the molecular formula C38H58N8O6 and a molecular weight of 722.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58904775
Molecular FormulaC38H58N8O6
Molecular Weight722.93 g/mol
Exact Mass722.45
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC1CCN(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/C38H58N8O6/c1-36(2,3)51-32(47)28(15-11-12-18-39)43-33(48)38(7,8)30-23-41-31(45-30)29(21-24-22-40-27-14-10-9-13-26(24)27)44-34(49)46-19-16-25(17-20-46)42-35(50)52-37(4,5)6/h9-10,13-14,22-23,25,28-29,40H,11-12,15-21,39H2,1-8H3,(H,41,45)(H,42,50)(H,43,48)(H,44,49)/t28-,29-/m1/s1
InChIKeyBLJIOJNBAVOWAI-FQLXRVMXSA-N
XLogP5.11
TPSA196.56 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 55.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate
CID 59985194
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 N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10666931
CID 161183001
CID 161183001
tert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate
CID 102020139
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 N-[(1R)-1-(4,5-diphenyl-1H-imidazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate
CID 10950909
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)-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

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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate (CID 58904775) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC1CCN(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-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate?
The InChIKey is BLJIOJNBAVOWAI-FQLXRVMXSA-N. The full InChI is InChI=1S/C38H58N8O6/c1-36(2,3)51-32(47)28(15-11-12-18-39)43-33(48)38(7,8)30-23-41-31(45-30)29(21-24-22-40-27-14-10-9-13-26(24)27)44-34(49)46-19-16-25(17-20-46)42-35(50)52-37(4,5)6/h9-10,13-14,22-23,25,28-29,40H,11-12,15-21,39H2,1-8H3,(H,41,45)(H,42,50)(H,43,48)(H,44,49)/t28-,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 722.93 g/mol, XLogP of 5.11, 13 rotatable bonds, 6 hydrogen bond donors, and 8 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-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate is sourced from PubChem (CID 58904775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).