(2,5-dihydroxypyrrol-1-yl) 2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]acetate

C21H35N5O7 — CID 90833536

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]acetate
SMILESCCC(C)[C@H](NC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)On1c(O)ccc1O
InChIInChI=1S/C21H35N5O7/c1-6-13(4)19(22-5)21(32)25-14(9-12(2)3)20(31)24-10-15(27)23-11-18(30)33-26-16(28)7-8-17(26)29/h7-8,12-14,19,22,28-29H,6,9-11H2,1-5H3,(H,23,27)(H,24,31)(H,25,32)/t13?,14-,19-/m0/s1
InChIKeyLUMDMFPSPFMRAV-YYVQVQHNSA-N
MW469.54 g/mol
LogP-0.75
Rot. Bonds13

About (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]acetate (PubChem CID 90833536) has the molecular formula C21H35N5O7 and a molecular weight of 469.54 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]acetate
PubChem CID90833536
Molecular FormulaC21H35N5O7
Molecular Weight469.54 g/mol
Exact Mass469.25
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]acetate
SMILESCCC(C)[C@H](NC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)On1c(O)ccc1O
InChIInChI=1S/C21H35N5O7/c1-6-13(4)19(22-5)21(32)25-14(9-12(2)3)20(31)24-10-15(27)23-11-18(30)33-26-16(28)7-8-17(26)29/h7-8,12-14,19,22,28-29H,6,9-11H2,1-5H3,(H,23,27)(H,24,31)(H,25,32)/t13?,14-,19-/m0/s1
InChIKeyLUMDMFPSPFMRAV-YYVQVQHNSA-N
XLogP-0.75
TPSA171.02 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 5-0.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54565824
(2,5-Dihydroxypyrrol-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123293423
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123560838
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 53653351
(2,5-dihydroxypyrrol-1-yl) (2S)-4-oxoazetidine-2-carboxylate
CID 53687125
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate
CID 53690615
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 53696439
(2,5-Dihydroxypyrrol-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate
CID 53710762
17-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate
CID 53735171
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoate
CID 53772197
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-bromoacetyl)amino]hexanoate
CID 53781008

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]acetate (CID 90833536) is (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]acetate is CCC(C)[C@H](NC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]acetate?
The InChIKey is LUMDMFPSPFMRAV-YYVQVQHNSA-N. The full InChI is InChI=1S/C21H35N5O7/c1-6-13(4)19(22-5)21(32)25-14(9-12(2)3)20(31)24-10-15(27)23-11-18(30)33-26-16(28)7-8-17(26)29/h7-8,12-14,19,22,28-29H,6,9-11H2,1-5H3,(H,23,27)(H,24,31)(H,25,32)/t13?,14-,19-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]acetate has a molecular weight of 469.54 g/mol, XLogP of -0.75, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 90833536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).