N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide

C48H62N8O6 — CID 44606656

IUPACN-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide
SMILESCCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C48H62N8O6/c1-2-3-4-5-6-7-8-9-13-29-62-41-23-19-38(20-24-41)45(58)53-44(32-39-33-50-34-52-39)48(61)55-43(31-37-17-21-40(57)22-18-37)47(60)54-42(30-36-15-11-10-12-16-36)46(59)51-25-14-27-56-28-26-49-35-56/h10-12,15-24,26,28,33-35,42-44,57H,2-9,13-14,25,27,29-32H2,1H3,(H,50,52)(H,51,59)(H,53,58)(H,54,60)(H,55,61)/t42-,43-,44-/m0/s1
InChIKeyBWWIJQIKXTZREJ-KJFLPAQCSA-N
MW847.07 g/mol
LogP6.22
Rot. Bonds28

About N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide

N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide (PubChem CID 44606656) has the molecular formula C48H62N8O6 and a molecular weight of 847.07 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide
PubChem CID44606656
Molecular FormulaC48H62N8O6
Molecular Weight847.07 g/mol
Exact Mass846.48
IUPAC NameN-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide
SMILESCCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C48H62N8O6/c1-2-3-4-5-6-7-8-9-13-29-62-41-23-19-38(20-24-41)45(58)53-44(32-39-33-50-34-52-39)48(61)55-43(31-37-17-21-40(57)22-18-37)47(60)54-42(30-36-15-11-10-12-16-36)46(59)51-25-14-27-56-28-26-49-35-56/h10-12,15-24,26,28,33-35,42-44,57H,2-9,13-14,25,27,29-32H2,1H3,(H,50,52)(H,51,59)(H,53,58)(H,54,60)(H,55,61)/t42-,43-,44-/m0/s1
InChIKeyBWWIJQIKXTZREJ-KJFLPAQCSA-N
XLogP6.22
TPSA192.36 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.07
LogP ≤ 56.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide with MolForge

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Related Compounds

[Sar1,Bpa8]AngII
CID 46880544
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CID 145925550
Cgp 42112A
CID 123794
N-[1-[2-(4-Butyryl-4-phenyl-piperidin-1-yl)-1-(4-methoxy-benzyl)-2-oxo-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-benzamide
CID 44269217
H-Pyr-His-Tyr(Me)-Ser-Tyr-D-Leu-Leu-Arg-D-Pro-NHEt
CID 44350636
(4S)-5-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoic acid
CID 44584924
butanoyl-His-D-Tyr(Et)-Arg-Trp-Gly-NH2
CID 71456236
angiotensin II, Sar(1)-Me-Tyr(4)-
CID 122005
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CID 9810043
[(S)-1-{(4-Benzyloxy-benzyl)-[(2-methyl-2-phenyl-propylcarbamoyl)-methyl]-carbamoyl}-2-(3H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 9833296
[(S)-1-[(4-Benzyloxy-benzyl)-(phenethylcarbamoyl-methyl)-carbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 9939360
[(S)-1-{(4-Benzyloxy-benzyl)-[(2-phenyl-propylcarbamoyl)-methyl]-carbamoyl}-2-(3H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 10100867

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide (CID 44606656) is N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide is CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide?
The InChIKey is BWWIJQIKXTZREJ-KJFLPAQCSA-N. The full InChI is InChI=1S/C48H62N8O6/c1-2-3-4-5-6-7-8-9-13-29-62-41-23-19-38(20-24-41)45(58)53-44(32-39-33-50-34-52-39)48(61)55-43(31-37-17-21-40(57)22-18-37)47(60)54-42(30-36-15-11-10-12-16-36)46(59)51-25-14-27-56-28-26-49-35-56/h10-12,15-24,26,28,33-35,42-44,57H,2-9,13-14,25,27,29-32H2,1H3,(H,50,52)(H,51,59)(H,53,58)(H,54,60)(H,55,61)/t42-,43-,44-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide?
N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide has a molecular weight of 847.07 g/mol, XLogP of 6.22, 28 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide is sourced from PubChem (CID 44606656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).