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

C35H47N7O5 — CID 10372019

IUPACtert-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
SMILESC[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)NC(CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C35H47N7O5/c1-22(25-21-37-26-12-6-5-11-24(25)26)30(31(43)38-28(14-9-10-18-36)32(44)47-35(2,3)4)40-33(45)41-19-16-23(17-20-41)42-29-15-8-7-13-27(29)39-34(42)46/h5-8,11-13,15,21-23,28,30,37H,9-10,14,16-20,36H2,1-4H3,(H,38,43)(H,39,46)(H,40,45)/t22-,28?,30+/m0/s1
InChIKeyWFCIXKAZBUIFTR-GQMPWXHXSA-N
MW645.81 g/mol
LogP4.29
Rot. Bonds11

About 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

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 (PubChem CID 10372019) has the molecular formula C35H47N7O5 and a molecular weight of 645.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10372019
Molecular FormulaC35H47N7O5
Molecular Weight645.81 g/mol
Exact Mass645.36
IUPAC Nametert-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
SMILESC[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)NC(CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C35H47N7O5/c1-22(25-21-37-26-12-6-5-11-24(25)26)30(31(43)38-28(14-9-10-18-36)32(44)47-35(2,3)4)40-33(45)41-19-16-23(17-20-41)42-29-15-8-7-13-27(29)39-34(42)46/h5-8,11-13,15,21-23,28,30,37H,9-10,14,16-20,36H2,1-4H3,(H,38,43)(H,39,46)(H,40,45)/t22-,28?,30+/m0/s1
InChIKeyWFCIXKAZBUIFTR-GQMPWXHXSA-N
XLogP4.29
TPSA167.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.81
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N-[(2R,3S)-1-[2-(1H-imidazol-5-yl)ethylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 15886357
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
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)-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-[[(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
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
(2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 59751675
methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate
CID 58723973
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
(2R)-2-[(2-aminoacetyl)amino]-N-[2-[[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 130335620

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)NC(CCCCN)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is WFCIXKAZBUIFTR-GQMPWXHXSA-N. The full InChI is InChI=1S/C35H47N7O5/c1-22(25-21-37-26-12-6-5-11-24(25)26)30(31(43)38-28(14-9-10-18-36)32(44)47-35(2,3)4)40-33(45)41-19-16-23(17-20-41)42-29-15-8-7-13-27(29)39-34(42)46/h5-8,11-13,15,21-23,28,30,37H,9-10,14,16-20,36H2,1-4H3,(H,38,43)(H,39,46)(H,40,45)/t22-,28?,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 645.81 g/mol, XLogP of 4.29, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10372019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).