N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]-2-(2-ethoxyethoxy)acetamide;(2S,5S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide

C39H64N6O11 — CID 159345912

IUPACN-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]-2-(2-ethoxyethoxy)acetamide;(2S,5S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide
SMILESCCCC(=O)COCCOCCNC(=O)[C@H](CO)CC(=O)[C@@H](N)Cc1ccc(O)cc1.CCOCCOCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C22H34N2O7.C17H30N4O4/c1-2-3-19(27)15-31-11-10-30-9-8-24-22(29)17(14-25)13-21(28)20(23)12-16-4-6-18(26)7-5-16;1-2-24-10-11-25-13-16(22)20-8-4-3-7-15(19)17(23)21-9-5-6-14(21)12-18/h4-7,17,20,25-26H,2-3,8-15,23H2,1H3,(H,24,29);14-15H,2-11,13,19H2,1H3,(H,20,22)/t17-,20-;14-,15-/m00/s1
InChIKeyLGSJODHVTDEPDT-OZIXJTPSSA-N
MW792.97 g/mol
LogP0.52
Rot. Bonds29

About N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]-2-(2-ethoxyethoxy)acetamide;(2S,5S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide

N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]-2-(2-ethoxyethoxy)acetamide;(2S,5S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide (PubChem CID 159345912) has the molecular formula C39H64N6O11 and a molecular weight of 792.97 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]-2-(2-ethoxyethoxy)acetamide;(2S,5S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide.

Molecular Properties

Compound NameN-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]-2-(2-ethoxyethoxy)acetamide;(2S,5S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide
PubChem CID159345912
Molecular FormulaC39H64N6O11
Molecular Weight792.97 g/mol
Exact Mass792.46
IUPAC NameN-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]-2-(2-ethoxyethoxy)acetamide;(2S,5S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide
SMILESCCCC(=O)COCCOCCNC(=O)[C@H](CO)CC(=O)[C@@H](N)Cc1ccc(O)cc1.CCOCCOCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C22H34N2O7.C17H30N4O4/c1-2-3-19(27)15-31-11-10-30-9-8-24-22(29)17(14-25)13-21(28)20(23)12-16-4-6-18(26)7-5-16;1-2-24-10-11-25-13-16(22)20-8-4-3-7-15(19)17(23)21-9-5-6-14(21)12-18/h4-7,17,20,25-26H,2-3,8-15,23H2,1H3,(H,24,29);14-15H,2-11,13,19H2,1H3,(H,20,22)/t17-,20-;14-,15-/m00/s1
InChIKeyLGSJODHVTDEPDT-OZIXJTPSSA-N
XLogP0.52
TPSA265.86 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.97
LogP ≤ 50.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]-2-(2-ethoxyethoxy)acetamide;(2S,5S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide with MolForge

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Related Compounds

(2S,5S)-5-amino-N-[2-[2-[(8S)-8-amino-9-[(2S)-2-cyanopyrrolidin-1-yl]-2,9-dioxononoxy]ethoxy]ethyl]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanamide
CID 91451042
CID 59576396
CID 59576396
(2S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide
CID 159345911
9H-fluoren-9-ylmethyl N-[2-[2-[2-[[(5R)-6-[(2R)-2-cyanopyrrolidin-1-yl]-5-(ethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 59574068
(2S)-2-[[(3S)-3-amino-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-3-hydroxy-N-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]propanamide
CID 70994548
18-[[8-[2-[2-[6-[2-[[7-amino-5-[2-[(3S,4S)-1-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]hydrazinyl]-6-oxoheptyl]amino]-2-oxoethoxy]-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctyl]amino]-18-oxooctadecanoic acid
CID 161433127
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
(2R)-2-amino-N-(3-ethoxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 104904634
(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 147658290
N-[(5R)-5-[(4S)-4-amino-5-(1H-imidazol-5-yl)-3-oxopentyl]-6,10-dioxoundecyl]-2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide
CID 159718066
2-amino-N-(3-butoxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 114350754
(2S,5R,8S)-8-amino-2-(hydroxymethyl)-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-(2-propoxyethoxy)acetyl]amino]butyl]nonanamide
CID 91297430

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]-2-(2-ethoxyethoxy)acetamide;(2S,5S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide?
The IUPAC name of N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]-2-(2-ethoxyethoxy)acetamide;(2S,5S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide (CID 159345912) is N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]-2-(2-ethoxyethoxy)acetamide;(2S,5S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide.
What is the SMILES notation for N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]-2-(2-ethoxyethoxy)acetamide;(2S,5S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide?
The canonical SMILES for N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]-2-(2-ethoxyethoxy)acetamide;(2S,5S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide is CCCC(=O)COCCOCCNC(=O)[C@H](CO)CC(=O)[C@@H](N)Cc1ccc(O)cc1.CCOCCOCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]-2-(2-ethoxyethoxy)acetamide;(2S,5S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide?
The InChIKey is LGSJODHVTDEPDT-OZIXJTPSSA-N. The full InChI is InChI=1S/C22H34N2O7.C17H30N4O4/c1-2-3-19(27)15-31-11-10-30-9-8-24-22(29)17(14-25)13-21(28)20(23)12-16-4-6-18(26)7-5-16;1-2-24-10-11-25-13-16(22)20-8-4-3-7-15(19)17(23)21-9-5-6-14(21)12-18/h4-7,17,20,25-26H,2-3,8-15,23H2,1H3,(H,24,29);14-15H,2-11,13,19H2,1H3,(H,20,22)/t17-,20-;14-,15-/m00/s1.
What are the key properties of N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]-2-(2-ethoxyethoxy)acetamide;(2S,5S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide?
N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]-2-(2-ethoxyethoxy)acetamide;(2S,5S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide has a molecular weight of 792.97 g/mol, XLogP of 0.52, 29 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]-2-(2-ethoxyethoxy)acetamide;(2S,5S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide is sourced from PubChem (CID 159345912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).