(3R)-3-[[(3S)-6-amino-3-[[(3R)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(3R)-1-[[(2R)-4-[[(2S)-1-carboxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-hydroxy-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentanoic acid

C44H75N9O12 — CID 56957047

IUPAC(3R)-3-[[(3S)-6-amino-3-[[(3R)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(3R)-1-[[(2R)-4-[[(2S)-1-carboxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-hydroxy-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentanoic acid
SMILESCC(C)[C@@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H](CC(=O)O)CC(=O)N[C@H](CC(=O)N[C@@H](CO)CC(=O)N[C@H](CC(=O)O)Cc1ccc(O)cc1)C(C)C)NC(=O)C[C@@H](N)CCCCN
InChIInChI=1S/C44H75N9O12/c1-26(2)35(52-37(56)17-29(47)8-5-6-14-45)23-41(60)48-30(9-7-15-46)18-38(57)50-32(22-44(64)65)19-40(59)53-36(27(3)4)24-42(61)51-33(25-54)20-39(58)49-31(21-43(62)63)16-28-10-12-34(55)13-11-28/h10-13,26-27,29-33,35-36,54-55H,5-9,14-25,45-47H2,1-4H3,(H,48,60)(H,49,58)(H,50,57)(H,51,61)(H,52,56)(H,53,59)(H,62,63)(H,64,65)/t29-,30-,31-,32+,33+,35+,36+/m0/s1
InChIKeyKFVWOWRXALYEAZ-DDWCTGGPSA-N
MW922.13 g/mol
LogP-0.37
Rot. Bonds34

About (3R)-3-[[(3S)-6-amino-3-[[(3R)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(3R)-1-[[(2R)-4-[[(2S)-1-carboxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-hydroxy-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentanoic acid

(3R)-3-[[(3S)-6-amino-3-[[(3R)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(3R)-1-[[(2R)-4-[[(2S)-1-carboxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-hydroxy-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentanoic acid (PubChem CID 56957047) has the molecular formula C44H75N9O12 and a molecular weight of 922.13 g/mol. Its IUPAC name is (3R)-3-[[(3S)-6-amino-3-[[(3R)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(3R)-1-[[(2R)-4-[[(2S)-1-carboxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-hydroxy-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(3S)-6-amino-3-[[(3R)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(3R)-1-[[(2R)-4-[[(2S)-1-carboxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-hydroxy-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentanoic acid
PubChem CID56957047
Molecular FormulaC44H75N9O12
Molecular Weight922.13 g/mol
Exact Mass921.55
IUPAC Name(3R)-3-[[(3S)-6-amino-3-[[(3R)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(3R)-1-[[(2R)-4-[[(2S)-1-carboxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-hydroxy-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentanoic acid
SMILESCC(C)[C@@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H](CC(=O)O)CC(=O)N[C@H](CC(=O)N[C@@H](CO)CC(=O)N[C@H](CC(=O)O)Cc1ccc(O)cc1)C(C)C)NC(=O)C[C@@H](N)CCCCN
InChIInChI=1S/C44H75N9O12/c1-26(2)35(52-37(56)17-29(47)8-5-6-14-45)23-41(60)48-30(9-7-15-46)18-38(57)50-32(22-44(64)65)19-40(59)53-36(27(3)4)24-42(61)51-33(25-54)20-39(58)49-31(21-43(62)63)16-28-10-12-34(55)13-11-28/h10-13,26-27,29-33,35-36,54-55H,5-9,14-25,45-47H2,1-4H3,(H,48,60)(H,49,58)(H,50,57)(H,51,61)(H,52,56)(H,53,59)(H,62,63)(H,64,65)/t29-,30-,31-,32+,33+,35+,36+/m0/s1
InChIKeyKFVWOWRXALYEAZ-DDWCTGGPSA-N
XLogP-0.37
TPSA367.72 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.13
LogP ≤ 5-0.37
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3R)-3-[[(3S)-6-amino-3-[[(3R)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(3R)-1-[[(2R)-4-[[(2S)-1-carboxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-hydroxy-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[(3R)-3-[[(3S)-3-[[(3R,4S)-3-[[(3S)-7-amino-3-[[(3S)-3-[[(3R)-3-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]heptanoyl]amino]-4-methylhexanoyl]amino]butanoyl]amino]-4-hydroxybutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid
CID 102165365
(3R)-7-amino-3-[[(3R)-3-[[(3R)-3-[[(3R)-7-amino-3-[[(3R)-3-[[(3R)-3-[[(3R)-7-amino-3-[[(3R)-3-[[(3R)-3-[[(3R)-3-amino-4-(4-hydroxyphenyl)butanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]heptanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]heptanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]heptanamide
CID 10920375
(3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 23630520
3-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 19954435
2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid
CID 19953008
4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 19951440
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18237313
3-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18237018
2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 19954589
2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetic acid
CID 54589018
6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 19954446
3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18253913

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(3S)-6-amino-3-[[(3R)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(3R)-1-[[(2R)-4-[[(2S)-1-carboxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-hydroxy-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (3R)-3-[[(3S)-6-amino-3-[[(3R)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(3R)-1-[[(2R)-4-[[(2S)-1-carboxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-hydroxy-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentanoic acid (CID 56957047) is (3R)-3-[[(3S)-6-amino-3-[[(3R)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(3R)-1-[[(2R)-4-[[(2S)-1-carboxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-hydroxy-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (3R)-3-[[(3S)-6-amino-3-[[(3R)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(3R)-1-[[(2R)-4-[[(2S)-1-carboxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-hydroxy-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (3R)-3-[[(3S)-6-amino-3-[[(3R)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(3R)-1-[[(2R)-4-[[(2S)-1-carboxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-hydroxy-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentanoic acid is CC(C)[C@@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H](CC(=O)O)CC(=O)N[C@H](CC(=O)N[C@@H](CO)CC(=O)N[C@H](CC(=O)O)Cc1ccc(O)cc1)C(C)C)NC(=O)C[C@@H](N)CCCCN.
What is the InChIKey of (3R)-3-[[(3S)-6-amino-3-[[(3R)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(3R)-1-[[(2R)-4-[[(2S)-1-carboxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-hydroxy-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentanoic acid?
The InChIKey is KFVWOWRXALYEAZ-DDWCTGGPSA-N. The full InChI is InChI=1S/C44H75N9O12/c1-26(2)35(52-37(56)17-29(47)8-5-6-14-45)23-41(60)48-30(9-7-15-46)18-38(57)50-32(22-44(64)65)19-40(59)53-36(27(3)4)24-42(61)51-33(25-54)20-39(58)49-31(21-43(62)63)16-28-10-12-34(55)13-11-28/h10-13,26-27,29-33,35-36,54-55H,5-9,14-25,45-47H2,1-4H3,(H,48,60)(H,49,58)(H,50,57)(H,51,61)(H,52,56)(H,53,59)(H,62,63)(H,64,65)/t29-,30-,31-,32+,33+,35+,36+/m0/s1.
What are the key properties of (3R)-3-[[(3S)-6-amino-3-[[(3R)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(3R)-1-[[(2R)-4-[[(2S)-1-carboxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-hydroxy-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentanoic acid?
(3R)-3-[[(3S)-6-amino-3-[[(3R)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(3R)-1-[[(2R)-4-[[(2S)-1-carboxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-hydroxy-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentanoic acid has a molecular weight of 922.13 g/mol, XLogP of -0.37, 34 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(3S)-6-amino-3-[[(3R)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(3R)-1-[[(2R)-4-[[(2S)-1-carboxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-hydroxy-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 56957047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).