N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide

C39H56N10O7 — CID 46879250

IUPACN-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-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](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(O)CO)cc1
InChIInChI=1S/C39H56N10O7/c1-2-3-4-5-6-7-8-9-10-15-56-32-13-11-27(12-14-32)36(52)47-34(17-29-20-41-25-45-29)38(54)49-35(18-30-21-42-26-46-30)39(55)48-33(16-28-19-40-24-44-28)37(53)43-22-31(51)23-50/h11-14,19-21,24-26,31,33-35,50-51H,2-10,15-18,22-23H2,1H3,(H,40,44)(H,41,45)(H,42,46)(H,43,53)(H,47,52)(H,48,55)(H,49,54)/t31?,33-,34-,35-/m0/s1
InChIKeyAPQPAJVZBOYJGQ-CDRZPOAQSA-N
MW776.94 g/mol
LogP2.03
Rot. Bonds27

About N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide

N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide (PubChem CID 46879250) has the molecular formula C39H56N10O7 and a molecular weight of 776.94 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide
PubChem CID46879250
Molecular FormulaC39H56N10O7
Molecular Weight776.94 g/mol
Exact Mass776.43
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-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](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(O)CO)cc1
InChIInChI=1S/C39H56N10O7/c1-2-3-4-5-6-7-8-9-10-15-56-32-13-11-27(12-14-32)36(52)47-34(17-29-20-41-25-45-29)38(54)49-35(18-30-21-42-26-46-30)39(55)48-33(16-28-19-40-24-44-28)37(53)43-22-31(51)23-50/h11-14,19-21,24-26,31,33-35,50-51H,2-10,15-18,22-23H2,1H3,(H,40,44)(H,41,45)(H,42,46)(H,43,53)(H,47,52)(H,48,55)(H,49,54)/t31?,33-,34-,35-/m0/s1
InChIKeyAPQPAJVZBOYJGQ-CDRZPOAQSA-N
XLogP2.03
TPSA252.13 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.94
LogP ≤ 52.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide (CID 46879250) is N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-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)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-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](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(O)CO)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide?
The InChIKey is APQPAJVZBOYJGQ-CDRZPOAQSA-N. The full InChI is InChI=1S/C39H56N10O7/c1-2-3-4-5-6-7-8-9-10-15-56-32-13-11-27(12-14-32)36(52)47-34(17-29-20-41-25-45-29)38(54)49-35(18-30-21-42-26-46-30)39(55)48-33(16-28-19-40-24-44-28)37(53)43-22-31(51)23-50/h11-14,19-21,24-26,31,33-35,50-51H,2-10,15-18,22-23H2,1H3,(H,40,44)(H,41,45)(H,42,46)(H,43,53)(H,47,52)(H,48,55)(H,49,54)/t31?,33-,34-,35-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide?
N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide has a molecular weight of 776.94 g/mol, XLogP of 2.03, 27 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide is sourced from PubChem (CID 46879250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).