(2S)-8-[[(2S)-6-[[6-[[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-2-(octadecanoylamino)-5,8-dioxooctanoic acid

C49H85N5O13 — CID 163554209

IUPAC(2S)-8-[[(2S)-6-[[6-[[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-2-(octadecanoylamino)-5,8-dioxooctanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CCC(=O)N[C@@H](CO)C(=O)CCC(=O)NC(CO)C(=O)CCC(=O)NCC(=O)NCCCCC(CC)C(C)=O)C(=O)O
InChIInChI=1S/C49H85N5O13/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-45(62)52-39(49(66)67)26-24-38(58)25-29-46(63)53-41(35-56)43(60)28-31-47(64)54-40(34-55)42(59)27-30-44(61)51-33-48(65)50-32-21-20-22-37(5-2)36(3)57/h37,39-41,55-56H,4-35H2,1-3H3,(H,50,65)(H,51,61)(H,52,62)(H,53,63)(H,54,64)(H,66,67)/t37?,39-,40?,41-/m0/s1
InChIKeyFLQHFFNWCTXOQL-HCGAFNIBSA-N
MW952.24 g/mol
LogP4.62
Rot. Bonds45

About (2S)-8-[[(2S)-6-[[6-[[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-2-(octadecanoylamino)-5,8-dioxooctanoic acid

(2S)-8-[[(2S)-6-[[6-[[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-2-(octadecanoylamino)-5,8-dioxooctanoic acid (PubChem CID 163554209) has the molecular formula C49H85N5O13 and a molecular weight of 952.24 g/mol. Its IUPAC name is (2S)-8-[[(2S)-6-[[6-[[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-2-(octadecanoylamino)-5,8-dioxooctanoic acid.

Molecular Properties

Compound Name(2S)-8-[[(2S)-6-[[6-[[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-2-(octadecanoylamino)-5,8-dioxooctanoic acid
PubChem CID163554209
Molecular FormulaC49H85N5O13
Molecular Weight952.24 g/mol
Exact Mass951.61
IUPAC Name(2S)-8-[[(2S)-6-[[6-[[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-2-(octadecanoylamino)-5,8-dioxooctanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CCC(=O)N[C@@H](CO)C(=O)CCC(=O)NC(CO)C(=O)CCC(=O)NCC(=O)NCCCCC(CC)C(C)=O)C(=O)O
InChIInChI=1S/C49H85N5O13/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-45(62)52-39(49(66)67)26-24-38(58)25-29-46(63)53-41(35-56)43(60)28-31-47(64)54-40(34-55)42(59)27-30-44(61)51-33-48(65)50-32-21-20-22-37(5-2)36(3)57/h37,39-41,55-56H,4-35H2,1-3H3,(H,50,65)(H,51,61)(H,52,62)(H,53,63)(H,54,64)(H,66,67)/t37?,39-,40?,41-/m0/s1
InChIKeyFLQHFFNWCTXOQL-HCGAFNIBSA-N
XLogP4.62
TPSA291.54 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds45
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.24
LogP ≤ 54.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-8-[[(2S)-6-[[6-[[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-2-(octadecanoylamino)-5,8-dioxooctanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-8-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid
CID 163991673
20-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid
CID 165008021
(2S)-2-(hexadecanoylamino)-5-oxo-5-[[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]amino]pentanoic acid
CID 139516784
5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid
CID 158553566
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
2-ethyl-18-(octadecanoylamino)octadecanoic acid
CID 87557567
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
(2S)-2-(hexadecanoylamino)-5-[3-[2-[2-[3-[(5-methyl-4-oxohexanoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
CID 118581132
2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
CID 123241911
18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;methane
CID 160854702
(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
CID 101258757
2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123522191

Frequently Asked Questions

What is the IUPAC name of (2S)-8-[[(2S)-6-[[6-[[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-2-(octadecanoylamino)-5,8-dioxooctanoic acid?
The IUPAC name of (2S)-8-[[(2S)-6-[[6-[[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-2-(octadecanoylamino)-5,8-dioxooctanoic acid (CID 163554209) is (2S)-8-[[(2S)-6-[[6-[[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-2-(octadecanoylamino)-5,8-dioxooctanoic acid.
What is the SMILES notation for (2S)-8-[[(2S)-6-[[6-[[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-2-(octadecanoylamino)-5,8-dioxooctanoic acid?
The canonical SMILES for (2S)-8-[[(2S)-6-[[6-[[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-2-(octadecanoylamino)-5,8-dioxooctanoic acid is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CCC(=O)N[C@@H](CO)C(=O)CCC(=O)NC(CO)C(=O)CCC(=O)NCC(=O)NCCCCC(CC)C(C)=O)C(=O)O.
What is the InChIKey of (2S)-8-[[(2S)-6-[[6-[[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-2-(octadecanoylamino)-5,8-dioxooctanoic acid?
The InChIKey is FLQHFFNWCTXOQL-HCGAFNIBSA-N. The full InChI is InChI=1S/C49H85N5O13/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-45(62)52-39(49(66)67)26-24-38(58)25-29-46(63)53-41(35-56)43(60)28-31-47(64)54-40(34-55)42(59)27-30-44(61)51-33-48(65)50-32-21-20-22-37(5-2)36(3)57/h37,39-41,55-56H,4-35H2,1-3H3,(H,50,65)(H,51,61)(H,52,62)(H,53,63)(H,54,64)(H,66,67)/t37?,39-,40?,41-/m0/s1.
What are the key properties of (2S)-8-[[(2S)-6-[[6-[[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-2-(octadecanoylamino)-5,8-dioxooctanoic acid?
(2S)-8-[[(2S)-6-[[6-[[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-2-(octadecanoylamino)-5,8-dioxooctanoic acid has a molecular weight of 952.24 g/mol, XLogP of 4.62, 45 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-[[(2S)-6-[[6-[[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-2-(octadecanoylamino)-5,8-dioxooctanoic acid is sourced from PubChem (CID 163554209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).