(4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-5-oxopentanoic acid

C47H69N15O29 — CID 155280251

IUPAC(4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-5-oxopentanoic acid
SMILESCC(=O)NC(CC(N)=O)C(=O)N[C@H](CC(=O)O)C(=O)NC(CO)C(=O)N[C@H](CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)NC(CO)C(=O)N[C@H](CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)NC(CC(N)=O)C(N)=O
InChIInChI=1S/C47H69N15O29/c1-16(65)52-21(9-29(49)67)41(85)59-25(13-36(79)80)45(89)62-26(14-63)46(90)55-19(4-7-33(73)74)40(84)58-24(12-35(77)78)44(88)57-22(10-30(50)68)42(86)61-27(15-64)47(91)60-23(11-34(75)76)43(87)54-17(2-5-31(69)70)38(82)53-18(3-6-32(71)72)39(83)56-20(37(51)81)8-28(48)66/h17-27,63-64H,2-15H2,1H3,(H2,48,66)(H2,49,67)(H2,50,68)(H2,51,81)(H,52,65)(H,53,82)(H,54,87)(H,55,90)(H,56,83)(H,57,88)(H,58,84)(H,59,85)(H,60,91)(H,61,86)(H,62,89)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/t17?,18-,19-,20?,21?,22-,23-,24?,25-,26?,27?/m1/s1
InChIKeyMTMAAKUHDHRQSL-HEXQDDHBSA-N
MW1308.14 g/mol
LogP-13.55
Rot. Bonds45

About (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-5-oxopentanoic acid

(4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-5-oxopentanoic acid (PubChem CID 155280251) has the molecular formula C47H69N15O29 and a molecular weight of 1308.14 g/mol. Its IUPAC name is (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-5-oxopentanoic acid
PubChem CID155280251
Molecular FormulaC47H69N15O29
Molecular Weight1308.14 g/mol
Exact Mass1307.44
IUPAC Name(4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-5-oxopentanoic acid
SMILESCC(=O)NC(CC(N)=O)C(=O)N[C@H](CC(=O)O)C(=O)NC(CO)C(=O)N[C@H](CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)NC(CO)C(=O)N[C@H](CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)NC(CC(N)=O)C(N)=O
InChIInChI=1S/C47H69N15O29/c1-16(65)52-21(9-29(49)67)41(85)59-25(13-36(79)80)45(89)62-26(14-63)46(90)55-19(4-7-33(73)74)40(84)58-24(12-35(77)78)44(88)57-22(10-30(50)68)42(86)61-27(15-64)47(91)60-23(11-34(75)76)43(87)54-17(2-5-31(69)70)38(82)53-18(3-6-32(71)72)39(83)56-20(37(51)81)8-28(48)66/h17-27,63-64H,2-15H2,1H3,(H2,48,66)(H2,49,67)(H2,50,68)(H2,51,81)(H,52,65)(H,53,82)(H,54,87)(H,55,90)(H,56,83)(H,57,88)(H,58,84)(H,59,85)(H,60,91)(H,61,86)(H,62,89)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/t17?,18-,19-,20?,21?,22-,23-,24?,25-,26?,27?/m1/s1
InChIKeyMTMAAKUHDHRQSL-HEXQDDHBSA-N
XLogP-13.55
TPSA756.72 Ų
H-Bond Donors23
H-Bond Acceptors23
Rotatable Bonds45
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001308.14
LogP ≤ 5-13.55
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1023

Analyze (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(5R)-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(2R)-4-carboxy-1-[[(2R)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 167162401
(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid
CID 175714774
4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 155274334
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10483007
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-3-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-2-[[(2R)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 175714752
(4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[3-[[(2R)-2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybut-1-en-2-yl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1-amino-1,4-dioxopentan-3-yl)amino]-5-oxopentanoic acid
CID 155274329
4-acetamido-5-amino-5-oxopentanoic acid
CID 23273726
2-[(2-acetamido-3-carboxypropanoyl)amino]-5-amino-5-oxopentanoic acid
CID 73073678
(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 11722500
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18233679
5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
CID 18234627
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 18743202

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-5-oxopentanoic acid?
The IUPAC name of (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-5-oxopentanoic acid (CID 155280251) is (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-5-oxopentanoic acid is CC(=O)NC(CC(N)=O)C(=O)N[C@H](CC(=O)O)C(=O)NC(CO)C(=O)N[C@H](CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)NC(CO)C(=O)N[C@H](CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)NC(CC(N)=O)C(N)=O.
What is the InChIKey of (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-5-oxopentanoic acid?
The InChIKey is MTMAAKUHDHRQSL-HEXQDDHBSA-N. The full InChI is InChI=1S/C47H69N15O29/c1-16(65)52-21(9-29(49)67)41(85)59-25(13-36(79)80)45(89)62-26(14-63)46(90)55-19(4-7-33(73)74)40(84)58-24(12-35(77)78)44(88)57-22(10-30(50)68)42(86)61-27(15-64)47(91)60-23(11-34(75)76)43(87)54-17(2-5-31(69)70)38(82)53-18(3-6-32(71)72)39(83)56-20(37(51)81)8-28(48)66/h17-27,63-64H,2-15H2,1H3,(H2,48,66)(H2,49,67)(H2,50,68)(H2,51,81)(H,52,65)(H,53,82)(H,54,87)(H,55,90)(H,56,83)(H,57,88)(H,58,84)(H,59,85)(H,60,91)(H,61,86)(H,62,89)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/t17?,18-,19-,20?,21?,22-,23-,24?,25-,26?,27?/m1/s1.
What are the key properties of (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-5-oxopentanoic acid?
(4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-5-oxopentanoic acid has a molecular weight of 1308.14 g/mol, XLogP of -13.55, 45 rotatable bonds, 23 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 155280251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).