2-[[2-[[2-[[2-[[2-[[3-carboxy-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

C45H69N11O15 — CID 23073154

IUPAC2-[[2-[[2-[[2-[[2-[[3-carboxy-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)NC(=O)C(N)CCC(N)=O)C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C45H69N11O15/c1-8-22(6)36(44(69)54-34(20(2)3)43(68)55-35(21(4)5)45(70)71)56-42(67)31(19-58)53-41(66)30(18-57)52-40(65)29(16-33(60)61)51-39(64)28(15-24-17-48-27-12-10-9-11-25(24)27)50-37(62)23(7)49-38(63)26(46)13-14-32(47)59/h9-12,17,20-23,26,28-31,34-36,48,57-58H,8,13-16,18-19,46H2,1-7H3,(H2,47,59)(H,49,63)(H,50,62)(H,51,64)(H,52,65)(H,53,66)(H,54,69)(H,55,68)(H,56,67)(H,60,61)(H,70,71)
InChIKeyHYOUPOUMEUZXOJ-UHFFFAOYSA-N
MW1004.11 g/mol
LogP-3.90
Rot. Bonds30

About 2-[[2-[[2-[[2-[[2-[[3-carboxy-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[[2-[[2-[[3-carboxy-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 23073154) has the molecular formula C45H69N11O15 and a molecular weight of 1004.11 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[3-carboxy-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-[[2-[[3-carboxy-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
PubChem CID23073154
Molecular FormulaC45H69N11O15
Molecular Weight1004.11 g/mol
Exact Mass1003.50
IUPAC Name2-[[2-[[2-[[2-[[2-[[3-carboxy-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)NC(=O)C(N)CCC(N)=O)C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C45H69N11O15/c1-8-22(6)36(44(69)54-34(20(2)3)43(68)55-35(21(4)5)45(70)71)56-42(67)31(19-58)53-41(66)30(18-57)52-40(65)29(16-33(60)61)51-39(64)28(15-24-17-48-27-12-10-9-11-25(24)27)50-37(62)23(7)49-38(63)26(46)13-14-32(47)59/h9-12,17,20-23,26,28-31,34-36,48,57-58H,8,13-16,18-19,46H2,1-7H3,(H2,47,59)(H,49,63)(H,50,62)(H,51,64)(H,52,65)(H,53,66)(H,54,69)(H,55,68)(H,56,67)(H,60,61)(H,70,71)
InChIKeyHYOUPOUMEUZXOJ-UHFFFAOYSA-N
XLogP-3.90
TPSA432.76 Ų
H-Bond Donors15
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.11
LogP ≤ 5-3.90
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1014

Analyze 2-[[2-[[2-[[2-[[2-[[3-carboxy-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 46864906
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18480716
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18482951
2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 18483633
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18483949
(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 51035801
4-(1-carboxyethylamino)-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 18483614
4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699514
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 11366663
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699760
2-[2-[[2-[[2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18329599
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266382

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[3-carboxy-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-[[2-[[3-carboxy-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (CID 23073154) is 2-[[2-[[2-[[2-[[2-[[3-carboxy-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[3-carboxy-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[3-carboxy-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is CCC(C)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)NC(=O)C(N)CCC(N)=O)C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)C.
What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[3-carboxy-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is HYOUPOUMEUZXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H69N11O15/c1-8-22(6)36(44(69)54-34(20(2)3)43(68)55-35(21(4)5)45(70)71)56-42(67)31(19-58)53-41(66)30(18-57)52-40(65)29(16-33(60)61)51-39(64)28(15-24-17-48-27-12-10-9-11-25(24)27)50-37(62)23(7)49-38(63)26(46)13-14-32(47)59/h9-12,17,20-23,26,28-31,34-36,48,57-58H,8,13-16,18-19,46H2,1-7H3,(H2,47,59)(H,49,63)(H,50,62)(H,51,64)(H,52,65)(H,53,66)(H,54,69)(H,55,68)(H,56,67)(H,60,61)(H,70,71).
What are the key properties of 2-[[2-[[2-[[2-[[2-[[3-carboxy-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-[[2-[[2-[[3-carboxy-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 1004.11 g/mol, XLogP of -3.90, 30 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-[[2-[[3-carboxy-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 23073154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).