N-[2-[2-[[(4S)-8-[2-[[(5S)-5-[[2-[(5S)-4,11-dioxo-12-(4-oxooct-7-ynoxy)-5-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]dodecoxy]acetyl]amino]-9-ethoxy-6-oxononyl]amino]-2-oxoethoxy]-5-oxo-4-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]octyl]amino]-2-oxoethoxy]ethyl]pent-4-ynamide

C70H108N8O20 — CID 158378263

IUPACN-[2-[2-[[(4S)-8-[2-[[(5S)-5-[[2-[(5S)-4,11-dioxo-12-(4-oxooct-7-ynoxy)-5-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]dodecoxy]acetyl]amino]-9-ethoxy-6-oxononyl]amino]-2-oxoethoxy]-5-oxo-4-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]octyl]amino]-2-oxoethoxy]ethyl]pent-4-ynamide
SMILESC#CCCC(=O)CCCOCC(=O)CCCCC[C@H](NC(=O)COCCNC(=O)CCC#C)C(=O)CCCOCC(=O)N[C@@H](CCCCNC(=O)COCCCC(=O)[C@H](CCCNC(=O)COCCNC(=O)CCC#C)NC(=O)COCCNC(=O)CCC#C)C(=O)CCCOCC
InChIInChI=1S/C70H108N8O20/c1-6-11-25-55(79)27-21-43-93-49-56(80)26-16-15-17-28-57(76-69(90)53-97-47-40-74-64(85)35-13-8-3)61(82)32-24-45-95-52-68(89)77-58(60(81)31-22-42-92-10-5)29-18-19-37-71-66(87)50-94-44-23-33-62(83)59(78-70(91)54-98-48-41-75-65(86)36-14-9-4)30-20-38-72-67(88)51-96-46-39-73-63(84)34-12-7-2/h1-4,57-59H,10-54H2,5H3,(H,71,87)(H,72,88)(H,73,84)(H,74,85)(H,75,86)(H,76,90)(H,77,89)(H,78,91)/t57-,58-,59-/m0/s1
InChIKeyGVLWHHNGDCQONW-CSFIRTRJSA-N
MW1381.67 g/mol
LogP1.68
Rot. Bonds67

About N-[2-[2-[[(4S)-8-[2-[[(5S)-5-[[2-[(5S)-4,11-dioxo-12-(4-oxooct-7-ynoxy)-5-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]dodecoxy]acetyl]amino]-9-ethoxy-6-oxononyl]amino]-2-oxoethoxy]-5-oxo-4-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]octyl]amino]-2-oxoethoxy]ethyl]pent-4-ynamide

N-[2-[2-[[(4S)-8-[2-[[(5S)-5-[[2-[(5S)-4,11-dioxo-12-(4-oxooct-7-ynoxy)-5-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]dodecoxy]acetyl]amino]-9-ethoxy-6-oxononyl]amino]-2-oxoethoxy]-5-oxo-4-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]octyl]amino]-2-oxoethoxy]ethyl]pent-4-ynamide (PubChem CID 158378263) has the molecular formula C70H108N8O20 and a molecular weight of 1381.67 g/mol. Its IUPAC name is N-[2-[2-[[(4S)-8-[2-[[(5S)-5-[[2-[(5S)-4,11-dioxo-12-(4-oxooct-7-ynoxy)-5-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]dodecoxy]acetyl]amino]-9-ethoxy-6-oxononyl]amino]-2-oxoethoxy]-5-oxo-4-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]octyl]amino]-2-oxoethoxy]ethyl]pent-4-ynamide.

Molecular Properties

Compound NameN-[2-[2-[[(4S)-8-[2-[[(5S)-5-[[2-[(5S)-4,11-dioxo-12-(4-oxooct-7-ynoxy)-5-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]dodecoxy]acetyl]amino]-9-ethoxy-6-oxononyl]amino]-2-oxoethoxy]-5-oxo-4-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]octyl]amino]-2-oxoethoxy]ethyl]pent-4-ynamide
PubChem CID158378263
Molecular FormulaC70H108N8O20
Molecular Weight1381.67 g/mol
Exact Mass1380.77
IUPAC NameN-[2-[2-[[(4S)-8-[2-[[(5S)-5-[[2-[(5S)-4,11-dioxo-12-(4-oxooct-7-ynoxy)-5-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]dodecoxy]acetyl]amino]-9-ethoxy-6-oxononyl]amino]-2-oxoethoxy]-5-oxo-4-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]octyl]amino]-2-oxoethoxy]ethyl]pent-4-ynamide
SMILESC#CCCC(=O)CCCOCC(=O)CCCCC[C@H](NC(=O)COCCNC(=O)CCC#C)C(=O)CCCOCC(=O)N[C@@H](CCCCNC(=O)COCCCC(=O)[C@H](CCCNC(=O)COCCNC(=O)CCC#C)NC(=O)COCCNC(=O)CCC#C)C(=O)CCCOCC
InChIInChI=1S/C70H108N8O20/c1-6-11-25-55(79)27-21-43-93-49-56(80)26-16-15-17-28-57(76-69(90)53-97-47-40-74-64(85)35-13-8-3)61(82)32-24-45-95-52-68(89)77-58(60(81)31-22-42-92-10-5)29-18-19-37-71-66(87)50-94-44-23-33-62(83)59(78-70(91)54-98-48-41-75-65(86)36-14-9-4)30-20-38-72-67(88)51-96-46-39-73-63(84)34-12-7-2/h1-4,57-59H,10-54H2,5H3,(H,71,87)(H,72,88)(H,73,84)(H,74,85)(H,75,86)(H,76,90)(H,77,89)(H,78,91)/t57-,58-,59-/m0/s1
InChIKeyGVLWHHNGDCQONW-CSFIRTRJSA-N
XLogP1.68
TPSA382.76 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds67
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.67
LogP ≤ 51.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[2-[2-[[(4S)-8-[2-[[(5S)-5-[[2-[(5S)-4,11-dioxo-12-(4-oxooct-7-ynoxy)-5-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]dodecoxy]acetyl]amino]-9-ethoxy-6-oxononyl]amino]-2-oxoethoxy]-5-oxo-4-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]octyl]amino]-2-oxoethoxy]ethyl]pent-4-ynamide with MolForge

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Related Compounds

N-[2-[2-[[(5S)-9-[2-[[(3R)-hexan-3-yl]amino]-2-oxoethoxy]-6-oxo-5-[[2-[2-[[(2R)-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]acetyl]amino]nonyl]amino]-2-oxoethoxy]ethyl]-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanamide
CID 157452504
20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 158478148
ethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate
CID 156882157
N-[2-[2-[6-[2-[5,8-bis(3-methylbutanoylamino)-4-oxooctoxy]ethoxy]-4-oxohexoxy]ethoxy]ethyl]tetradecanamide
CID 159758905
N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide
CID 157081898
14-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 159396731
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-9-ethoxy-6-oxononyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 159476519
1-ethoxyoct-7-yn-4-one
CID 105100778
(2R,6S)-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(11-carboxyundecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-10-[(2-ethoxyacetyl)amino]-6-(methylamino)-5-oxodecanoic acid
CID 158095528
N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide
CID 162073542
20-hydroxy-N-[2-[2-[5-[2-[2-[[10-(methylamino)-4,11-dioxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethyl]icosanamide
CID 158521151
4-ethoxy-N-pent-4-ynylbutanamide
CID 103708929

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[(4S)-8-[2-[[(5S)-5-[[2-[(5S)-4,11-dioxo-12-(4-oxooct-7-ynoxy)-5-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]dodecoxy]acetyl]amino]-9-ethoxy-6-oxononyl]amino]-2-oxoethoxy]-5-oxo-4-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]octyl]amino]-2-oxoethoxy]ethyl]pent-4-ynamide?
The IUPAC name of N-[2-[2-[[(4S)-8-[2-[[(5S)-5-[[2-[(5S)-4,11-dioxo-12-(4-oxooct-7-ynoxy)-5-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]dodecoxy]acetyl]amino]-9-ethoxy-6-oxononyl]amino]-2-oxoethoxy]-5-oxo-4-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]octyl]amino]-2-oxoethoxy]ethyl]pent-4-ynamide (CID 158378263) is N-[2-[2-[[(4S)-8-[2-[[(5S)-5-[[2-[(5S)-4,11-dioxo-12-(4-oxooct-7-ynoxy)-5-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]dodecoxy]acetyl]amino]-9-ethoxy-6-oxononyl]amino]-2-oxoethoxy]-5-oxo-4-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]octyl]amino]-2-oxoethoxy]ethyl]pent-4-ynamide.
What is the SMILES notation for N-[2-[2-[[(4S)-8-[2-[[(5S)-5-[[2-[(5S)-4,11-dioxo-12-(4-oxooct-7-ynoxy)-5-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]dodecoxy]acetyl]amino]-9-ethoxy-6-oxononyl]amino]-2-oxoethoxy]-5-oxo-4-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]octyl]amino]-2-oxoethoxy]ethyl]pent-4-ynamide?
The canonical SMILES for N-[2-[2-[[(4S)-8-[2-[[(5S)-5-[[2-[(5S)-4,11-dioxo-12-(4-oxooct-7-ynoxy)-5-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]dodecoxy]acetyl]amino]-9-ethoxy-6-oxononyl]amino]-2-oxoethoxy]-5-oxo-4-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]octyl]amino]-2-oxoethoxy]ethyl]pent-4-ynamide is C#CCCC(=O)CCCOCC(=O)CCCCC[C@H](NC(=O)COCCNC(=O)CCC#C)C(=O)CCCOCC(=O)N[C@@H](CCCCNC(=O)COCCCC(=O)[C@H](CCCNC(=O)COCCNC(=O)CCC#C)NC(=O)COCCNC(=O)CCC#C)C(=O)CCCOCC.
What is the InChIKey of N-[2-[2-[[(4S)-8-[2-[[(5S)-5-[[2-[(5S)-4,11-dioxo-12-(4-oxooct-7-ynoxy)-5-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]dodecoxy]acetyl]amino]-9-ethoxy-6-oxononyl]amino]-2-oxoethoxy]-5-oxo-4-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]octyl]amino]-2-oxoethoxy]ethyl]pent-4-ynamide?
The InChIKey is GVLWHHNGDCQONW-CSFIRTRJSA-N. The full InChI is InChI=1S/C70H108N8O20/c1-6-11-25-55(79)27-21-43-93-49-56(80)26-16-15-17-28-57(76-69(90)53-97-47-40-74-64(85)35-13-8-3)61(82)32-24-45-95-52-68(89)77-58(60(81)31-22-42-92-10-5)29-18-19-37-71-66(87)50-94-44-23-33-62(83)59(78-70(91)54-98-48-41-75-65(86)36-14-9-4)30-20-38-72-67(88)51-96-46-39-73-63(84)34-12-7-2/h1-4,57-59H,10-54H2,5H3,(H,71,87)(H,72,88)(H,73,84)(H,74,85)(H,75,86)(H,76,90)(H,77,89)(H,78,91)/t57-,58-,59-/m0/s1.
What are the key properties of N-[2-[2-[[(4S)-8-[2-[[(5S)-5-[[2-[(5S)-4,11-dioxo-12-(4-oxooct-7-ynoxy)-5-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]dodecoxy]acetyl]amino]-9-ethoxy-6-oxononyl]amino]-2-oxoethoxy]-5-oxo-4-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]octyl]amino]-2-oxoethoxy]ethyl]pent-4-ynamide?
N-[2-[2-[[(4S)-8-[2-[[(5S)-5-[[2-[(5S)-4,11-dioxo-12-(4-oxooct-7-ynoxy)-5-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]dodecoxy]acetyl]amino]-9-ethoxy-6-oxononyl]amino]-2-oxoethoxy]-5-oxo-4-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]octyl]amino]-2-oxoethoxy]ethyl]pent-4-ynamide has a molecular weight of 1381.67 g/mol, XLogP of 1.68, 67 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[(4S)-8-[2-[[(5S)-5-[[2-[(5S)-4,11-dioxo-12-(4-oxooct-7-ynoxy)-5-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]dodecoxy]acetyl]amino]-9-ethoxy-6-oxononyl]amino]-2-oxoethoxy]-5-oxo-4-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]octyl]amino]-2-oxoethoxy]ethyl]pent-4-ynamide is sourced from PubChem (CID 158378263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).