N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide

C44H59N11O5 — CID 44606654

IUPACN-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide
SMILESCCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N(C)CCc2ccccn2)cc1
InChIInChI=1S/C44H59N11O5/c1-3-4-5-6-7-8-9-10-13-22-60-37-17-15-32(16-18-37)41(56)52-38(23-34-26-45-29-49-34)42(57)53-39(24-35-27-46-30-50-35)43(58)54-40(25-36-28-47-31-51-36)44(59)55(2)21-19-33-14-11-12-20-48-33/h11-12,14-18,20,26-31,38-40H,3-10,13,19,21-25H2,1-2H3,(H,45,49)(H,46,50)(H,47,51)(H,52,56)(H,53,57)(H,54,58)/t38-,39-,40-/m0/s1
InChIKeyDVONBBBUGSGCKD-MXVPUGLGSA-N
MW822.03 g/mol
LogP4.66
Rot. Bonds27

About N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide

N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide (PubChem CID 44606654) has the molecular formula C44H59N11O5 and a molecular weight of 822.03 g/mol. Its IUPAC name is N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide
PubChem CID44606654
Molecular FormulaC44H59N11O5
Molecular Weight822.03 g/mol
Exact Mass821.47
IUPAC NameN-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide
SMILESCCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N(C)CCc2ccccn2)cc1
InChIInChI=1S/C44H59N11O5/c1-3-4-5-6-7-8-9-10-13-22-60-37-17-15-32(16-18-37)41(56)52-38(23-34-26-45-29-49-34)42(57)53-39(24-35-27-46-30-50-35)43(58)54-40(25-36-28-47-31-51-36)44(59)55(2)21-19-33-14-11-12-20-48-33/h11-12,14-18,20,26-31,38-40H,3-10,13,19,21-25H2,1-2H3,(H,45,49)(H,46,50)(H,47,51)(H,52,56)(H,53,57)(H,54,58)/t38-,39-,40-/m0/s1
InChIKeyDVONBBBUGSGCKD-MXVPUGLGSA-N
XLogP4.66
TPSA215.77 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.03
LogP ≤ 54.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide?
The IUPAC name of N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide (CID 44606654) is N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide.
What is the SMILES notation for N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide?
The canonical SMILES for N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide is CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N(C)CCc2ccccn2)cc1.
What is the InChIKey of N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide?
The InChIKey is DVONBBBUGSGCKD-MXVPUGLGSA-N. The full InChI is InChI=1S/C44H59N11O5/c1-3-4-5-6-7-8-9-10-13-22-60-37-17-15-32(16-18-37)41(56)52-38(23-34-26-45-29-49-34)42(57)53-39(24-35-27-46-30-50-35)43(58)54-40(25-36-28-47-31-51-36)44(59)55(2)21-19-33-14-11-12-20-48-33/h11-12,14-18,20,26-31,38-40H,3-10,13,19,21-25H2,1-2H3,(H,45,49)(H,46,50)(H,47,51)(H,52,56)(H,53,57)(H,54,58)/t38-,39-,40-/m0/s1.
What are the key properties of N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide?
N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide has a molecular weight of 822.03 g/mol, XLogP of 4.66, 27 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide is sourced from PubChem (CID 44606654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).