(4S)-10-[2-[(7S)-9-carboxy-7-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-6-oxononoxy]-2-methylhydrazinyl]oxy-4-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-5-oxodecanoic acid

C73H122N6O22 — CID 123185914

IUPAC(4S)-10-[2-[(7S)-9-carboxy-7-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-6-oxononoxy]-2-methylhydrazinyl]oxy-4-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-5-oxodecanoic acid
SMILESCN(NOCCCCCC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@@H](CC(=O)C1CCC(CNC(=O)CCCCCCCCCCOC=O)CC1)C(=O)O)OCCCCCC(=O)[C@H](CCC(=O)O)NC(=O)CCC(CC(=O)C1CCC(CNC(=O)CCCCCCCCCCOC=O)CC1)C(=O)O
InChIInChI=1S/C73H122N6O22/c1-79(101-47-23-15-17-25-63(83)61(39-43-71(92)93)77-69(89)41-37-59(73(96)97)49-65(85)57-34-30-55(31-35-57)51-75-67(87)27-19-11-7-3-5-9-13-21-45-99-53-81)78-100-46-22-14-16-24-62(82)60(38-42-70(90)91)76-68(88)40-36-58(72(94)95)48-64(84)56-32-28-54(29-33-56)50-74-66(86)26-18-10-6-2-4-8-12-20-44-98-52-80/h52-61,78H,2-51H2,1H3,(H,74,86)(H,75,87)(H,76,88)(H,77,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)/t54?,55?,56?,57?,58-,59?,60-,61-/m0/s1
InChIKeyWEYHUMBKPIZJNP-GGZYOTFTSA-N
MW1435.80 g/mol
LogP9.34
Rot. Bonds67

About (4S)-10-[2-[(7S)-9-carboxy-7-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-6-oxononoxy]-2-methylhydrazinyl]oxy-4-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-5-oxodecanoic acid

(4S)-10-[2-[(7S)-9-carboxy-7-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-6-oxononoxy]-2-methylhydrazinyl]oxy-4-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-5-oxodecanoic acid (PubChem CID 123185914) has the molecular formula C73H122N6O22 and a molecular weight of 1435.80 g/mol. Its IUPAC name is (4S)-10-[2-[(7S)-9-carboxy-7-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-6-oxononoxy]-2-methylhydrazinyl]oxy-4-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-5-oxodecanoic acid.

Molecular Properties

Compound Name(4S)-10-[2-[(7S)-9-carboxy-7-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-6-oxononoxy]-2-methylhydrazinyl]oxy-4-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-5-oxodecanoic acid
PubChem CID123185914
Molecular FormulaC73H122N6O22
Molecular Weight1435.80 g/mol
Exact Mass1434.86
IUPAC Name(4S)-10-[2-[(7S)-9-carboxy-7-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-6-oxononoxy]-2-methylhydrazinyl]oxy-4-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-5-oxodecanoic acid
SMILESCN(NOCCCCCC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@@H](CC(=O)C1CCC(CNC(=O)CCCCCCCCCCOC=O)CC1)C(=O)O)OCCCCCC(=O)[C@H](CCC(=O)O)NC(=O)CCC(CC(=O)C1CCC(CNC(=O)CCCCCCCCCCOC=O)CC1)C(=O)O
InChIInChI=1S/C73H122N6O22/c1-79(101-47-23-15-17-25-63(83)61(39-43-71(92)93)77-69(89)41-37-59(73(96)97)49-65(85)57-34-30-55(31-35-57)51-75-67(87)27-19-11-7-3-5-9-13-21-45-99-53-81)78-100-46-22-14-16-24-62(82)60(38-42-70(90)91)76-68(88)40-36-58(72(94)95)48-64(84)56-32-28-54(29-33-56)50-74-66(86)26-18-10-6-2-4-8-12-20-44-98-52-80/h52-61,78H,2-51H2,1H3,(H,74,86)(H,75,87)(H,76,88)(H,77,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)/t54?,55?,56?,57?,58-,59?,60-,61-/m0/s1
InChIKeyWEYHUMBKPIZJNP-GGZYOTFTSA-N
XLogP9.34
TPSA420.21 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds67
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001435.80
LogP ≤ 59.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S)-10-[2-[(7S)-9-carboxy-7-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-6-oxononoxy]-2-methylhydrazinyl]oxy-4-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-5-oxodecanoic acid with MolForge

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Launch Full Analysis

Related Compounds

18-[[4-[(3R)-3-carboxy-6-oxoheptanoyl]cyclohexyl]methylamino]-18-oxooctadecanoic acid
CID 58249287
2-[[1-carboxy-4-[[4-[8-(methylamino)-8-oxooctanoyl]cyclohexyl]methylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 161415506
4-[[4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxohexylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid
CID 160571370
(4S)-4-[[(4R)-4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxopentylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid
CID 157165055
20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 170095541
20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]prop-2-enoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 88881766
20-[[4-[(3R)-3-carboxy-6-oxo-6-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]hexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]tricosanedioic acid
CID 159327301
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(20-hydroxyicosanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 153356694
(3R,7R,14S)-14-[[(2R,5S)-7-carboxy-2-(2-carboxyethyl)-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-4-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexyl]butanoyl]amino]-4-oxoheptanoyl]amino]-5,13-dioxohexadecane-1,3,7,16-tetracarboxylic acid
CID 165036174
5-(1-carboxyethylamino)-5-oxo-2-[[4-[(20-oxoicosanoylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 170097537
(2R,7R)-7-[2-[4-[(17-carboxyheptadecanoylamino)methyl]cyclohexyl]-2-oxoethyl]-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen
CID 160726323
16-[[(3S)-1-carboxy-11-(dimethylamino)-4-oxoundecan-3-yl]amino]-16-oxohexadecanoic acid
CID 174606873

Frequently Asked Questions

What is the IUPAC name of (4S)-10-[2-[(7S)-9-carboxy-7-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-6-oxononoxy]-2-methylhydrazinyl]oxy-4-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-5-oxodecanoic acid?
The IUPAC name of (4S)-10-[2-[(7S)-9-carboxy-7-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-6-oxononoxy]-2-methylhydrazinyl]oxy-4-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-5-oxodecanoic acid (CID 123185914) is (4S)-10-[2-[(7S)-9-carboxy-7-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-6-oxononoxy]-2-methylhydrazinyl]oxy-4-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-5-oxodecanoic acid.
What is the SMILES notation for (4S)-10-[2-[(7S)-9-carboxy-7-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-6-oxononoxy]-2-methylhydrazinyl]oxy-4-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-5-oxodecanoic acid?
The canonical SMILES for (4S)-10-[2-[(7S)-9-carboxy-7-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-6-oxononoxy]-2-methylhydrazinyl]oxy-4-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-5-oxodecanoic acid is CN(NOCCCCCC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@@H](CC(=O)C1CCC(CNC(=O)CCCCCCCCCCOC=O)CC1)C(=O)O)OCCCCCC(=O)[C@H](CCC(=O)O)NC(=O)CCC(CC(=O)C1CCC(CNC(=O)CCCCCCCCCCOC=O)CC1)C(=O)O.
What is the InChIKey of (4S)-10-[2-[(7S)-9-carboxy-7-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-6-oxononoxy]-2-methylhydrazinyl]oxy-4-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-5-oxodecanoic acid?
The InChIKey is WEYHUMBKPIZJNP-GGZYOTFTSA-N. The full InChI is InChI=1S/C73H122N6O22/c1-79(101-47-23-15-17-25-63(83)61(39-43-71(92)93)77-69(89)41-37-59(73(96)97)49-65(85)57-34-30-55(31-35-57)51-75-67(87)27-19-11-7-3-5-9-13-21-45-99-53-81)78-100-46-22-14-16-24-62(82)60(38-42-70(90)91)76-68(88)40-36-58(72(94)95)48-64(84)56-32-28-54(29-33-56)50-74-66(86)26-18-10-6-2-4-8-12-20-44-98-52-80/h52-61,78H,2-51H2,1H3,(H,74,86)(H,75,87)(H,76,88)(H,77,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)/t54?,55?,56?,57?,58-,59?,60-,61-/m0/s1.
What are the key properties of (4S)-10-[2-[(7S)-9-carboxy-7-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-6-oxononoxy]-2-methylhydrazinyl]oxy-4-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-5-oxodecanoic acid?
(4S)-10-[2-[(7S)-9-carboxy-7-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-6-oxononoxy]-2-methylhydrazinyl]oxy-4-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-5-oxodecanoic acid has a molecular weight of 1435.80 g/mol, XLogP of 9.34, 67 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-10-[2-[(7S)-9-carboxy-7-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-6-oxononoxy]-2-methylhydrazinyl]oxy-4-[[(4S)-4-carboxy-6-[4-[(11-formyloxyundecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-5-oxodecanoic acid is sourced from PubChem (CID 123185914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).