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

C45H60N6O8 — CID 46879258

IUPACN-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-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)NCC(O)CO)cc1
InChIInChI=1S/C45H60N6O8/c1-2-3-4-5-6-7-8-9-13-24-59-38-22-18-34(19-23-38)42(55)49-41(27-35-28-46-31-48-35)45(58)51-40(26-33-16-20-36(53)21-17-33)44(57)50-39(25-32-14-11-10-12-15-32)43(56)47-29-37(54)30-52/h10-12,14-23,28,31,37,39-41,52-54H,2-9,13,24-27,29-30H2,1H3,(H,46,48)(H,47,56)(H,49,55)(H,50,57)(H,51,58)/t37?,39-,40-,41-/m0/s1
InChIKeyDVBFINXWHLOXEN-RFVMEQAYSA-N
MW813.01 g/mol
LogP4.29
Rot. Bonds27

About N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-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)-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide (PubChem CID 46879258) has the molecular formula C45H60N6O8 and a molecular weight of 813.01 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-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)-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide
PubChem CID46879258
Molecular FormulaC45H60N6O8
Molecular Weight813.01 g/mol
Exact Mass812.45
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-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)NCC(O)CO)cc1
InChIInChI=1S/C45H60N6O8/c1-2-3-4-5-6-7-8-9-13-24-59-38-22-18-34(19-23-38)42(55)49-41(27-35-28-46-31-48-35)45(58)51-40(26-33-16-20-36(53)21-17-33)44(57)50-39(25-32-14-11-10-12-15-32)43(56)47-29-37(54)30-52/h10-12,14-23,28,31,37,39-41,52-54H,2-9,13,24-27,29-30H2,1H3,(H,46,48)(H,47,56)(H,49,55)(H,50,57)(H,51,58)/t37?,39-,40-,41-/m0/s1
InChIKeyDVBFINXWHLOXEN-RFVMEQAYSA-N
XLogP4.29
TPSA215.00 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.01
LogP ≤ 54.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-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)-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide (CID 46879258) is N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-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)-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-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)-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-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)NCC(O)CO)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide?
The InChIKey is DVBFINXWHLOXEN-RFVMEQAYSA-N. The full InChI is InChI=1S/C45H60N6O8/c1-2-3-4-5-6-7-8-9-13-24-59-38-22-18-34(19-23-38)42(55)49-41(27-35-28-46-31-48-35)45(58)51-40(26-33-16-20-36(53)21-17-33)44(57)50-39(25-32-14-11-10-12-15-32)43(56)47-29-37(54)30-52/h10-12,14-23,28,31,37,39-41,52-54H,2-9,13,24-27,29-30H2,1H3,(H,46,48)(H,47,56)(H,49,55)(H,50,57)(H,51,58)/t37?,39-,40-,41-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-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)-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide has a molecular weight of 813.01 g/mol, XLogP of 4.29, 27 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3-dihydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-undecoxybenzamide is sourced from PubChem (CID 46879258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).