N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide

C50H59N5O8 — CID 46879009

IUPACN-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide
SMILESCCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2ccccn2)cc1
InChIInChI=1S/C50H59N5O8/c1-2-3-4-5-6-7-8-9-12-31-63-42-28-20-38(21-29-42)47(59)52-43(32-35-14-22-39(56)23-15-35)48(60)53-44(33-36-16-24-40(57)25-17-36)49(61)54-45(34-37-18-26-41(58)27-19-37)50(62)55-46-13-10-11-30-51-46/h10-11,13-30,43-45,56-58H,2-9,12,31-34H2,1H3,(H,52,59)(H,53,60)(H,54,61)(H,51,55,62)/t43-,44-,45-/m0/s1
InChIKeyBPINDSYUYIVFQE-OFEBPFRVSA-N
MW858.05 g/mol
LogP7.54
Rot. Bonds25

About N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide

N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide (PubChem CID 46879009) has the molecular formula C50H59N5O8 and a molecular weight of 858.05 g/mol. Its IUPAC name is N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide
PubChem CID46879009
Molecular FormulaC50H59N5O8
Molecular Weight858.05 g/mol
Exact Mass857.44
IUPAC NameN-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide
SMILESCCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2ccccn2)cc1
InChIInChI=1S/C50H59N5O8/c1-2-3-4-5-6-7-8-9-12-31-63-42-28-20-38(21-29-42)47(59)52-43(32-35-14-22-39(56)23-15-35)48(60)53-44(33-36-16-24-40(57)25-17-36)49(61)54-45(34-37-18-26-41(58)27-19-37)50(62)55-46-13-10-11-30-51-46/h10-11,13-30,43-45,56-58H,2-9,12,31-34H2,1H3,(H,52,59)(H,53,60)(H,54,61)(H,51,55,62)/t43-,44-,45-/m0/s1
InChIKeyBPINDSYUYIVFQE-OFEBPFRVSA-N
XLogP7.54
TPSA199.21 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.05
LogP ≤ 57.54
H-Bond Donors ≤ 57
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-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide?
The IUPAC name of N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide (CID 46879009) is N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide.
What is the SMILES notation for N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide?
The canonical SMILES for N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide is CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2ccccn2)cc1.
What is the InChIKey of N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide?
The InChIKey is BPINDSYUYIVFQE-OFEBPFRVSA-N. The full InChI is InChI=1S/C50H59N5O8/c1-2-3-4-5-6-7-8-9-12-31-63-42-28-20-38(21-29-42)47(59)52-43(32-35-14-22-39(56)23-15-35)48(60)53-44(33-36-16-24-40(57)25-17-36)49(61)54-45(34-37-18-26-41(58)27-19-37)50(62)55-46-13-10-11-30-51-46/h10-11,13-30,43-45,56-58H,2-9,12,31-34H2,1H3,(H,52,59)(H,53,60)(H,54,61)(H,51,55,62)/t43-,44-,45-/m0/s1.
What are the key properties of N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide?
N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide has a molecular weight of 858.05 g/mol, XLogP of 7.54, 25 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide is sourced from PubChem (CID 46879009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).