(4S)-6-[3-[(3S)-5-[2-[(3S)-3-[2-[3-[(3S)-4-amino-3-methyl-4-oxobutanoyl]piperidin-1-ium-4-yl]acetyl]-7-azaniumylheptanoyl]cyclohexyl]-3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]piperidin-1-ium-4-yl]-5-oxo-4-[2-oxo-2-[2-(2-oxopropyl)cyclohexyl]ethyl]hexanoate

C59H90N4O12+2 — CID 58060859

IUPAC(4S)-6-[3-[(3S)-5-[2-[(3S)-3-[2-[3-[(3S)-4-amino-3-methyl-4-oxobutanoyl]piperidin-1-ium-4-yl]acetyl]-7-azaniumylheptanoyl]cyclohexyl]-3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]piperidin-1-ium-4-yl]-5-oxo-4-[2-oxo-2-[2-(2-oxopropyl)cyclohexyl]ethyl]hexanoate
SMILESCC(=O)CC1CCCCC1C(=O)C[C@H](CCC(=O)[O-])C(=O)CC1CC[NH2+]CC1C(=O)C[C@H](Cc1ccc(O)cc1)C(=O)CC1CCCCC1C(=O)C[C@H](CCCC[NH3+])C(=O)CC1CC[NH2+]CC1C(=O)C[C@H](C)C(N)=O
InChIInChI=1S/C59H88N4O12/c1-36(59(61)75)25-54(69)49-34-62-23-20-41(49)29-51(66)43(11-7-8-22-60)31-55(70)48-13-6-4-10-40(48)28-53(68)45(27-38-14-17-46(65)18-15-38)33-57(72)50-35-63-24-21-42(50)30-52(67)44(16-19-58(73)74)32-56(71)47-12-5-3-9-39(47)26-37(2)64/h14-15,17-18,36,39-45,47-50,62-63,65H,3-13,16,19-35,60H2,1-2H3,(H2,61,75)(H,73,74)/p+2/t36-,39?,40?,41?,42?,43-,44-,45-,47?,48?,49?,50?/m0/s1
InChIKeyNIAJULPFRIBNSL-SUFOGUTOSA-P
MW1047.38 g/mol
LogP2.55
Rot. Bonds33

About (4S)-6-[3-[(3S)-5-[2-[(3S)-3-[2-[3-[(3S)-4-amino-3-methyl-4-oxobutanoyl]piperidin-1-ium-4-yl]acetyl]-7-azaniumylheptanoyl]cyclohexyl]-3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]piperidin-1-ium-4-yl]-5-oxo-4-[2-oxo-2-[2-(2-oxopropyl)cyclohexyl]ethyl]hexanoate

(4S)-6-[3-[(3S)-5-[2-[(3S)-3-[2-[3-[(3S)-4-amino-3-methyl-4-oxobutanoyl]piperidin-1-ium-4-yl]acetyl]-7-azaniumylheptanoyl]cyclohexyl]-3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]piperidin-1-ium-4-yl]-5-oxo-4-[2-oxo-2-[2-(2-oxopropyl)cyclohexyl]ethyl]hexanoate (PubChem CID 58060859) has the molecular formula C59H90N4O12+2 and a molecular weight of 1047.38 g/mol. Its IUPAC name is (4S)-6-[3-[(3S)-5-[2-[(3S)-3-[2-[3-[(3S)-4-amino-3-methyl-4-oxobutanoyl]piperidin-1-ium-4-yl]acetyl]-7-azaniumylheptanoyl]cyclohexyl]-3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]piperidin-1-ium-4-yl]-5-oxo-4-[2-oxo-2-[2-(2-oxopropyl)cyclohexyl]ethyl]hexanoate.

Molecular Properties

Compound Name(4S)-6-[3-[(3S)-5-[2-[(3S)-3-[2-[3-[(3S)-4-amino-3-methyl-4-oxobutanoyl]piperidin-1-ium-4-yl]acetyl]-7-azaniumylheptanoyl]cyclohexyl]-3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]piperidin-1-ium-4-yl]-5-oxo-4-[2-oxo-2-[2-(2-oxopropyl)cyclohexyl]ethyl]hexanoate
PubChem CID58060859
Molecular FormulaC59H90N4O12+2
Molecular Weight1047.38 g/mol
Exact Mass1046.65
IUPAC Name(4S)-6-[3-[(3S)-5-[2-[(3S)-3-[2-[3-[(3S)-4-amino-3-methyl-4-oxobutanoyl]piperidin-1-ium-4-yl]acetyl]-7-azaniumylheptanoyl]cyclohexyl]-3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]piperidin-1-ium-4-yl]-5-oxo-4-[2-oxo-2-[2-(2-oxopropyl)cyclohexyl]ethyl]hexanoate
SMILESCC(=O)CC1CCCCC1C(=O)C[C@H](CCC(=O)[O-])C(=O)CC1CC[NH2+]CC1C(=O)C[C@H](Cc1ccc(O)cc1)C(=O)CC1CCCCC1C(=O)C[C@H](CCCC[NH3+])C(=O)CC1CC[NH2+]CC1C(=O)C[C@H](C)C(N)=O
InChIInChI=1S/C59H88N4O12/c1-36(59(61)75)25-54(69)49-34-62-23-20-41(49)29-51(66)43(11-7-8-22-60)31-55(70)48-13-6-4-10-40(48)28-53(68)45(27-38-14-17-46(65)18-15-38)33-57(72)50-35-63-24-21-42(50)30-52(67)44(16-19-58(73)74)32-56(71)47-12-5-3-9-39(47)26-37(2)64/h14-15,17-18,36,39-45,47-50,62-63,65H,3-13,16,19-35,60H2,1-2H3,(H2,61,75)(H,73,74)/p+2/t36-,39?,40?,41?,42?,43-,44-,45-,47?,48?,49?,50?/m0/s1
InChIKeyNIAJULPFRIBNSL-SUFOGUTOSA-P
XLogP2.55
TPSA300.87 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.38
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S)-6-[3-[(3S)-5-[2-[(3S)-3-[2-[3-[(3S)-4-amino-3-methyl-4-oxobutanoyl]piperidin-1-ium-4-yl]acetyl]-7-azaniumylheptanoyl]cyclohexyl]-3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]piperidin-1-ium-4-yl]-5-oxo-4-[2-oxo-2-[2-(2-oxopropyl)cyclohexyl]ethyl]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

(4R)-6-[3-[(3R)-5-[2-[(3R)-3-[2-[3-[(3R)-4-amino-3-methyl-4-oxobutanoyl]piperidin-1-ium-4-yl]acetyl]-7-azaniumylheptanoyl]cyclohexyl]-3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]piperidin-1-ium-4-yl]-5-oxo-4-[2-oxo-2-[2-(2-oxopropyl)cyclohexyl]ethyl]hexanoate
CID 58060899
(4S)-4-[[2-[(3S)-3-[[4-[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-7-azaniumyl-2-oxoheptyl]pyrrolidin-1-ium-3-carbonyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]cyclopentanecarbonyl]amino]-6-[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]-5-oxohexanoate
CID 58060847
(4R)-4-[(2-acetamidocyclopentanecarbonyl)amino]-5-[[4-[[(2R)-1-[[5-[[(2R)-1-[[4-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]carbamoyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-5-oxopentanoate
CID 59600014
methyl 2-[(4-hydroxyphenyl)methyl]heptanoate
CID 175479386
methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride
CID 175479387
(2S,3R)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoate
CID 7408618
benzyl N-[(2S)-1-[[(2S)-4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70059673
(2R)-2-[3-[[(5R)-5-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-9-methyl-7-oxodecyl]amino]-3-oxopropyl]-4-oxotricosanedioic acid
CID 159684176
(2S)-2-amino-N-(1-cyclobutylethyl)-3-(4-hydroxyphenyl)propanamide
CID 104871348
cis-(1S,2R)-2-acetamido-N-[(2R)-6-amino-1-[[(2S)-2-[[(2R)-1-[[(2S)-2-[[(2R)-6-amino-1-[[(2S)-2-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]carbamoyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]cyclohexane-1-carboxamide
CID 58060914
4-amino-5-(4-hydroxyphenyl)-2-methylpentanamide
CID 123987680
(1S)-2-acetamido-N-[(2R)-6-amino-1-[[(2S)-2-[[1-[[(2S)-2-[[6-amino-1-[[(2S)-2-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]carbamoyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]cyclohexane-1-carboxamide;(1S)-2-acetamido-N-[6-amino-1-[[(2S)-2-[[1-[[(2S)-2-[[6-amino-1-[[(2S)-2-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]carbamoyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]cyclohexane-1-carboxamide;methane
CID 158930383

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[3-[(3S)-5-[2-[(3S)-3-[2-[3-[(3S)-4-amino-3-methyl-4-oxobutanoyl]piperidin-1-ium-4-yl]acetyl]-7-azaniumylheptanoyl]cyclohexyl]-3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]piperidin-1-ium-4-yl]-5-oxo-4-[2-oxo-2-[2-(2-oxopropyl)cyclohexyl]ethyl]hexanoate?
The IUPAC name of (4S)-6-[3-[(3S)-5-[2-[(3S)-3-[2-[3-[(3S)-4-amino-3-methyl-4-oxobutanoyl]piperidin-1-ium-4-yl]acetyl]-7-azaniumylheptanoyl]cyclohexyl]-3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]piperidin-1-ium-4-yl]-5-oxo-4-[2-oxo-2-[2-(2-oxopropyl)cyclohexyl]ethyl]hexanoate (CID 58060859) is (4S)-6-[3-[(3S)-5-[2-[(3S)-3-[2-[3-[(3S)-4-amino-3-methyl-4-oxobutanoyl]piperidin-1-ium-4-yl]acetyl]-7-azaniumylheptanoyl]cyclohexyl]-3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]piperidin-1-ium-4-yl]-5-oxo-4-[2-oxo-2-[2-(2-oxopropyl)cyclohexyl]ethyl]hexanoate.
What is the SMILES notation for (4S)-6-[3-[(3S)-5-[2-[(3S)-3-[2-[3-[(3S)-4-amino-3-methyl-4-oxobutanoyl]piperidin-1-ium-4-yl]acetyl]-7-azaniumylheptanoyl]cyclohexyl]-3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]piperidin-1-ium-4-yl]-5-oxo-4-[2-oxo-2-[2-(2-oxopropyl)cyclohexyl]ethyl]hexanoate?
The canonical SMILES for (4S)-6-[3-[(3S)-5-[2-[(3S)-3-[2-[3-[(3S)-4-amino-3-methyl-4-oxobutanoyl]piperidin-1-ium-4-yl]acetyl]-7-azaniumylheptanoyl]cyclohexyl]-3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]piperidin-1-ium-4-yl]-5-oxo-4-[2-oxo-2-[2-(2-oxopropyl)cyclohexyl]ethyl]hexanoate is CC(=O)CC1CCCCC1C(=O)C[C@H](CCC(=O)[O-])C(=O)CC1CC[NH2+]CC1C(=O)C[C@H](Cc1ccc(O)cc1)C(=O)CC1CCCCC1C(=O)C[C@H](CCCC[NH3+])C(=O)CC1CC[NH2+]CC1C(=O)C[C@H](C)C(N)=O.
What is the InChIKey of (4S)-6-[3-[(3S)-5-[2-[(3S)-3-[2-[3-[(3S)-4-amino-3-methyl-4-oxobutanoyl]piperidin-1-ium-4-yl]acetyl]-7-azaniumylheptanoyl]cyclohexyl]-3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]piperidin-1-ium-4-yl]-5-oxo-4-[2-oxo-2-[2-(2-oxopropyl)cyclohexyl]ethyl]hexanoate?
The InChIKey is NIAJULPFRIBNSL-SUFOGUTOSA-P. The full InChI is InChI=1S/C59H88N4O12/c1-36(59(61)75)25-54(69)49-34-62-23-20-41(49)29-51(66)43(11-7-8-22-60)31-55(70)48-13-6-4-10-40(48)28-53(68)45(27-38-14-17-46(65)18-15-38)33-57(72)50-35-63-24-21-42(50)30-52(67)44(16-19-58(73)74)32-56(71)47-12-5-3-9-39(47)26-37(2)64/h14-15,17-18,36,39-45,47-50,62-63,65H,3-13,16,19-35,60H2,1-2H3,(H2,61,75)(H,73,74)/p+2/t36-,39?,40?,41?,42?,43-,44-,45-,47?,48?,49?,50?/m0/s1.
What are the key properties of (4S)-6-[3-[(3S)-5-[2-[(3S)-3-[2-[3-[(3S)-4-amino-3-methyl-4-oxobutanoyl]piperidin-1-ium-4-yl]acetyl]-7-azaniumylheptanoyl]cyclohexyl]-3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]piperidin-1-ium-4-yl]-5-oxo-4-[2-oxo-2-[2-(2-oxopropyl)cyclohexyl]ethyl]hexanoate?
(4S)-6-[3-[(3S)-5-[2-[(3S)-3-[2-[3-[(3S)-4-amino-3-methyl-4-oxobutanoyl]piperidin-1-ium-4-yl]acetyl]-7-azaniumylheptanoyl]cyclohexyl]-3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]piperidin-1-ium-4-yl]-5-oxo-4-[2-oxo-2-[2-(2-oxopropyl)cyclohexyl]ethyl]hexanoate has a molecular weight of 1047.38 g/mol, XLogP of 2.55, 33 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[3-[(3S)-5-[2-[(3S)-3-[2-[3-[(3S)-4-amino-3-methyl-4-oxobutanoyl]piperidin-1-ium-4-yl]acetyl]-7-azaniumylheptanoyl]cyclohexyl]-3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]piperidin-1-ium-4-yl]-5-oxo-4-[2-oxo-2-[2-(2-oxopropyl)cyclohexyl]ethyl]hexanoate is sourced from PubChem (CID 58060859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).