N-[2-hydroxy-1-[[2-[(4-methyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]amino]-1-oxohexan-3-yl]-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]cyclohexyl]-2-[2-[2-[3-(3-hydroxypropoxy)phenyl]acetyl]cyclobutyl]acetyl]-4-methylidenepyrrolidine-2-carboxamide

C54H78N4O11 — CID 163996568

IUPACN-[2-hydroxy-1-[[2-[(4-methyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]amino]-1-oxohexan-3-yl]-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]cyclohexyl]-2-[2-[2-[3-(3-hydroxypropoxy)phenyl]acetyl]cyclobutyl]acetyl]-4-methylidenepyrrolidine-2-carboxamide
SMILESC=C1CC(C(=O)NC(CCC)C(O)C(=O)NCC(=O)NC(C(=O)CC(C)C)c2ccccc2)N(C(=O)C(C2CCC(C(O)OC(C)(C)C)CC2)C2CCC2C(=O)Cc2cccc(OCCCO)c2)C1
InChIInChI=1S/C54H78N4O11/c1-8-14-42(49(63)51(65)55-31-46(62)57-48(45(61)27-33(2)3)37-16-10-9-11-17-37)56-50(64)43-28-34(4)32-58(43)52(66)47(36-19-21-38(22-20-36)53(67)69-54(5,6)7)41-24-23-40(41)44(60)30-35-15-12-18-39(29-35)68-26-13-25-59/h9-12,15-18,29,33,36,38,40-43,47-49,53,59,63,67H,4,8,13-14,19-28,30-32H2,1-3,5-7H3,(H,55,65)(H,56,64)(H,57,62)
InChIKeyUFESGRPXBHCMSS-UHFFFAOYSA-N
MW959.23 g/mol
LogP5.53
Rot. Bonds25

About N-[2-hydroxy-1-[[2-[(4-methyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]amino]-1-oxohexan-3-yl]-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]cyclohexyl]-2-[2-[2-[3-(3-hydroxypropoxy)phenyl]acetyl]cyclobutyl]acetyl]-4-methylidenepyrrolidine-2-carboxamide

N-[2-hydroxy-1-[[2-[(4-methyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]amino]-1-oxohexan-3-yl]-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]cyclohexyl]-2-[2-[2-[3-(3-hydroxypropoxy)phenyl]acetyl]cyclobutyl]acetyl]-4-methylidenepyrrolidine-2-carboxamide (PubChem CID 163996568) has the molecular formula C54H78N4O11 and a molecular weight of 959.23 g/mol. Its IUPAC name is N-[2-hydroxy-1-[[2-[(4-methyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]amino]-1-oxohexan-3-yl]-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]cyclohexyl]-2-[2-[2-[3-(3-hydroxypropoxy)phenyl]acetyl]cyclobutyl]acetyl]-4-methylidenepyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-1-[[2-[(4-methyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]amino]-1-oxohexan-3-yl]-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]cyclohexyl]-2-[2-[2-[3-(3-hydroxypropoxy)phenyl]acetyl]cyclobutyl]acetyl]-4-methylidenepyrrolidine-2-carboxamide
PubChem CID163996568
Molecular FormulaC54H78N4O11
Molecular Weight959.23 g/mol
Exact Mass958.57
IUPAC NameN-[2-hydroxy-1-[[2-[(4-methyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]amino]-1-oxohexan-3-yl]-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]cyclohexyl]-2-[2-[2-[3-(3-hydroxypropoxy)phenyl]acetyl]cyclobutyl]acetyl]-4-methylidenepyrrolidine-2-carboxamide
SMILESC=C1CC(C(=O)NC(CCC)C(O)C(=O)NCC(=O)NC(C(=O)CC(C)C)c2ccccc2)N(C(=O)C(C2CCC(C(O)OC(C)(C)C)CC2)C2CCC2C(=O)Cc2cccc(OCCCO)c2)C1
InChIInChI=1S/C54H78N4O11/c1-8-14-42(49(63)51(65)55-31-46(62)57-48(45(61)27-33(2)3)37-16-10-9-11-17-37)56-50(64)43-28-34(4)32-58(43)52(66)47(36-19-21-38(22-20-36)53(67)69-54(5,6)7)41-24-23-40(41)44(60)30-35-15-12-18-39(29-35)68-26-13-25-59/h9-12,15-18,29,33,36,38,40-43,47-49,53,59,63,67H,4,8,13-14,19-28,30-32H2,1-3,5-7H3,(H,55,65)(H,56,64)(H,57,62)
InChIKeyUFESGRPXBHCMSS-UHFFFAOYSA-N
XLogP5.53
TPSA220.90 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500959.23
LogP ≤ 55.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-hydroxy-1-[[2-[(4-methyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]amino]-1-oxohexan-3-yl]-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]cyclohexyl]-2-[2-[2-[3-(3-hydroxypropoxy)phenyl]acetyl]cyclobutyl]acetyl]-4-methylidenepyrrolidine-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-cyclohexyl-2-[[2-[3-(4-hydroxybutoxy)phenyl]acetyl]amino]acetyl]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[(2-oxo-1-phenylheptyl)amino]ethyl]amino]hexan-3-yl]pyrrolidine-2-carboxamide;ethane
CID 142090566
tert-butyl (8S)-8-[[1-[[2-[[(1S)-2-butoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate
CID 89328171
tert-butyl (2S)-2-[[2-[(3-amino-2-hydroxyhexanoyl)amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoyl]amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoic acid;methane;chloride
CID 159083942
tert-butyl 2-[[2-[[2-hydroxy-3-[[1-[2-(4-methylhex-5-enoylamino)acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;(3Z)-3-ethylidenehept-1-ene;methylcyclohexane;propan-1-ol
CID 142091148
cyclohexane;N-[2-[(4,4-dimethyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]-2-hydroxy-3-(2-methylpentanoylamino)hexanamide;2-[3-methoxy-5-(3-methoxypropoxy)phenyl]-N-(2-oxopropyl)acetamide;2-methylbutane
CID 142090823
tert-butyl 2-[[2-[[3-[[1-[2-[[2-[3-(3-methoxybutoxy)phenyl]acetyl]amino]acetyl]piperidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane
CID 142090686
tert-butyl 3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 68550709
tert-butyl 2-[[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]acetyl]amino]-2-phenylacetate
CID 20752683
(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
CID 58605919
cyclohexane;2-[3-(4,4-dihydroxybutoxy)phenyl]-N-(3-methyl-2-oxopentyl)acetamide;(2S)-2-methyl-N-[1-[[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]hexanamide
CID 142090683
[(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid
CID 68554414
N-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-2-hydroxy-3-(methylamino)hexanamide
CID 142110705

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-1-[[2-[(4-methyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]amino]-1-oxohexan-3-yl]-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]cyclohexyl]-2-[2-[2-[3-(3-hydroxypropoxy)phenyl]acetyl]cyclobutyl]acetyl]-4-methylidenepyrrolidine-2-carboxamide?
The IUPAC name of N-[2-hydroxy-1-[[2-[(4-methyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]amino]-1-oxohexan-3-yl]-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]cyclohexyl]-2-[2-[2-[3-(3-hydroxypropoxy)phenyl]acetyl]cyclobutyl]acetyl]-4-methylidenepyrrolidine-2-carboxamide (CID 163996568) is N-[2-hydroxy-1-[[2-[(4-methyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]amino]-1-oxohexan-3-yl]-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]cyclohexyl]-2-[2-[2-[3-(3-hydroxypropoxy)phenyl]acetyl]cyclobutyl]acetyl]-4-methylidenepyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-hydroxy-1-[[2-[(4-methyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]amino]-1-oxohexan-3-yl]-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]cyclohexyl]-2-[2-[2-[3-(3-hydroxypropoxy)phenyl]acetyl]cyclobutyl]acetyl]-4-methylidenepyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-hydroxy-1-[[2-[(4-methyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]amino]-1-oxohexan-3-yl]-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]cyclohexyl]-2-[2-[2-[3-(3-hydroxypropoxy)phenyl]acetyl]cyclobutyl]acetyl]-4-methylidenepyrrolidine-2-carboxamide is C=C1CC(C(=O)NC(CCC)C(O)C(=O)NCC(=O)NC(C(=O)CC(C)C)c2ccccc2)N(C(=O)C(C2CCC(C(O)OC(C)(C)C)CC2)C2CCC2C(=O)Cc2cccc(OCCCO)c2)C1.
What is the InChIKey of N-[2-hydroxy-1-[[2-[(4-methyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]amino]-1-oxohexan-3-yl]-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]cyclohexyl]-2-[2-[2-[3-(3-hydroxypropoxy)phenyl]acetyl]cyclobutyl]acetyl]-4-methylidenepyrrolidine-2-carboxamide?
The InChIKey is UFESGRPXBHCMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78N4O11/c1-8-14-42(49(63)51(65)55-31-46(62)57-48(45(61)27-33(2)3)37-16-10-9-11-17-37)56-50(64)43-28-34(4)32-58(43)52(66)47(36-19-21-38(22-20-36)53(67)69-54(5,6)7)41-24-23-40(41)44(60)30-35-15-12-18-39(29-35)68-26-13-25-59/h9-12,15-18,29,33,36,38,40-43,47-49,53,59,63,67H,4,8,13-14,19-28,30-32H2,1-3,5-7H3,(H,55,65)(H,56,64)(H,57,62).
What are the key properties of N-[2-hydroxy-1-[[2-[(4-methyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]amino]-1-oxohexan-3-yl]-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]cyclohexyl]-2-[2-[2-[3-(3-hydroxypropoxy)phenyl]acetyl]cyclobutyl]acetyl]-4-methylidenepyrrolidine-2-carboxamide?
N-[2-hydroxy-1-[[2-[(4-methyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]amino]-1-oxohexan-3-yl]-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]cyclohexyl]-2-[2-[2-[3-(3-hydroxypropoxy)phenyl]acetyl]cyclobutyl]acetyl]-4-methylidenepyrrolidine-2-carboxamide has a molecular weight of 959.23 g/mol, XLogP of 5.53, 25 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-1-[[2-[(4-methyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]amino]-1-oxohexan-3-yl]-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]cyclohexyl]-2-[2-[2-[3-(3-hydroxypropoxy)phenyl]acetyl]cyclobutyl]acetyl]-4-methylidenepyrrolidine-2-carboxamide is sourced from PubChem (CID 163996568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).