16-[[(1S)-4-[[2-[[(5S)-5-amino-6-[methyl-(3-methyl-2-oxobutyl)amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid

C35H63N5O9 — CID 168851264

IUPAC16-[[(1S)-4-[[2-[[(5S)-5-amino-6-[methyl-(3-methyl-2-oxobutyl)amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
SMILESCC(C)C(=O)CN(C)C(=O)[C@@H](N)CCCCNC(=O)CNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C35H63N5O9/c1-26(2)29(41)25-40(3)34(47)27(36)18-16-17-23-37-32(44)24-38-30(42)22-21-28(35(48)49)39-31(43)19-14-12-10-8-6-4-5-7-9-11-13-15-20-33(45)46/h26-28H,4-25,36H2,1-3H3,(H,37,44)(H,38,42)(H,39,43)(H,45,46)(H,48,49)/t27-,28-/m0/s1
InChIKeyZUSWWDTVPMUVII-NSOVKSMOSA-N
MW697.92 g/mol
LogP3.30
Rot. Bonds31

About 16-[[(1S)-4-[[2-[[(5S)-5-amino-6-[methyl-(3-methyl-2-oxobutyl)amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid

16-[[(1S)-4-[[2-[[(5S)-5-amino-6-[methyl-(3-methyl-2-oxobutyl)amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid (PubChem CID 168851264) has the molecular formula C35H63N5O9 and a molecular weight of 697.92 g/mol. Its IUPAC name is 16-[[(1S)-4-[[2-[[(5S)-5-amino-6-[methyl-(3-methyl-2-oxobutyl)amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid.

Molecular Properties

Compound Name16-[[(1S)-4-[[2-[[(5S)-5-amino-6-[methyl-(3-methyl-2-oxobutyl)amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
PubChem CID168851264
Molecular FormulaC35H63N5O9
Molecular Weight697.92 g/mol
Exact Mass697.46
IUPAC Name16-[[(1S)-4-[[2-[[(5S)-5-amino-6-[methyl-(3-methyl-2-oxobutyl)amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
SMILESCC(C)C(=O)CN(C)C(=O)[C@@H](N)CCCCNC(=O)CNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C35H63N5O9/c1-26(2)29(41)25-40(3)34(47)27(36)18-16-17-23-37-32(44)24-38-30(42)22-21-28(35(48)49)39-31(43)19-14-12-10-8-6-4-5-7-9-11-13-15-20-33(45)46/h26-28H,4-25,36H2,1-3H3,(H,37,44)(H,38,42)(H,39,43)(H,45,46)(H,48,49)/t27-,28-/m0/s1
InChIKeyZUSWWDTVPMUVII-NSOVKSMOSA-N
XLogP3.30
TPSA225.30 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.92
LogP ≤ 53.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 16-[[(1S)-4-[[2-[[(5S)-5-amino-6-[methyl-(3-methyl-2-oxobutyl)amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid with MolForge

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Launch Full Analysis

Related Compounds

18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 162681415
16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 168851258
16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 167032951
14-[[4-[[(1S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 134495517
16-[[4-[[4-[(5-amino-6-oxohexyl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 168992358
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
18-[[4-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxooctyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123672150
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
18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 145058888
14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 123780808
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 166930578

Frequently Asked Questions

What is the IUPAC name of 16-[[(1S)-4-[[2-[[(5S)-5-amino-6-[methyl-(3-methyl-2-oxobutyl)amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?
The IUPAC name of 16-[[(1S)-4-[[2-[[(5S)-5-amino-6-[methyl-(3-methyl-2-oxobutyl)amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid (CID 168851264) is 16-[[(1S)-4-[[2-[[(5S)-5-amino-6-[methyl-(3-methyl-2-oxobutyl)amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid.
What is the SMILES notation for 16-[[(1S)-4-[[2-[[(5S)-5-amino-6-[methyl-(3-methyl-2-oxobutyl)amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?
The canonical SMILES for 16-[[(1S)-4-[[2-[[(5S)-5-amino-6-[methyl-(3-methyl-2-oxobutyl)amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid is CC(C)C(=O)CN(C)C(=O)[C@@H](N)CCCCNC(=O)CNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 16-[[(1S)-4-[[2-[[(5S)-5-amino-6-[methyl-(3-methyl-2-oxobutyl)amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?
The InChIKey is ZUSWWDTVPMUVII-NSOVKSMOSA-N. The full InChI is InChI=1S/C35H63N5O9/c1-26(2)29(41)25-40(3)34(47)27(36)18-16-17-23-37-32(44)24-38-30(42)22-21-28(35(48)49)39-31(43)19-14-12-10-8-6-4-5-7-9-11-13-15-20-33(45)46/h26-28H,4-25,36H2,1-3H3,(H,37,44)(H,38,42)(H,39,43)(H,45,46)(H,48,49)/t27-,28-/m0/s1.
What are the key properties of 16-[[(1S)-4-[[2-[[(5S)-5-amino-6-[methyl-(3-methyl-2-oxobutyl)amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?
16-[[(1S)-4-[[2-[[(5S)-5-amino-6-[methyl-(3-methyl-2-oxobutyl)amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid has a molecular weight of 697.92 g/mol, XLogP of 3.30, 31 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[[(1S)-4-[[2-[[(5S)-5-amino-6-[methyl-(3-methyl-2-oxobutyl)amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid is sourced from PubChem (CID 168851264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).