(4S)-5-[[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid;ethane

C17H37N5O6 — CID 144903478

IUPAC(4S)-5-[[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid;ethane
SMILESCC.CC.CN[C@@H](CN)C(=O)NCC(NC(=O)[C@H](CCC(=O)O)NC)C(=O)O
InChIInChI=1S/C13H25N5O6.2C2H6/c1-15-7(3-4-10(19)20)12(22)18-9(13(23)24)6-17-11(21)8(5-14)16-2;2*1-2/h7-9,15-16H,3-6,14H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24);2*1-2H3/t7-,8-,9?;;/m0../s1
InChIKeyQNJWMKJTLISOPI-GTNXYRRGSA-N
MW407.51 g/mol
LogP-1.28
Rot. Bonds12

About (4S)-5-[[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid;ethane

(4S)-5-[[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid;ethane (PubChem CID 144903478) has the molecular formula C17H37N5O6 and a molecular weight of 407.51 g/mol. Its IUPAC name is (4S)-5-[[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid;ethane.

Molecular Properties

Compound Name(4S)-5-[[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid;ethane
PubChem CID144903478
Molecular FormulaC17H37N5O6
Molecular Weight407.51 g/mol
Exact Mass407.27
IUPAC Name(4S)-5-[[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid;ethane
SMILESCC.CC.CN[C@@H](CN)C(=O)NCC(NC(=O)[C@H](CCC(=O)O)NC)C(=O)O
InChIInChI=1S/C13H25N5O6.2C2H6/c1-15-7(3-4-10(19)20)12(22)18-9(13(23)24)6-17-11(21)8(5-14)16-2;2*1-2/h7-9,15-16H,3-6,14H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24);2*1-2H3/t7-,8-,9?;;/m0../s1
InChIKeyQNJWMKJTLISOPI-GTNXYRRGSA-N
XLogP-1.28
TPSA182.88 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 5-1.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-5-[[2-[[(2S)-3-amino-2-(ethylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid
CID 166852807
(4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane
CID 144903460
5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid
CID 123412371
(4S)-5-[(1-carboxy-2-formamidoethyl)amino]-4-(methylamino)-5-oxopentanoic acid
CID 166852820
(4S)-5-[[(1S)-2-[[(2S)-2-[[(2S)-3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-2-[[(2S)-2-(tert-butylamino)-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid
CID 166736977
(4R)-4-amino-5-[[(2R)-1-[[(2R)-1-[[(1R)-2-amino-1-carboxyethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175852688
2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid
CID 140657577
(4S)-4-amino-5-[[(1S)-2-amino-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 138674221
(2S)-2-[[2-(aminomethyl)-3-methylbutanoyl]amino]pentanedioic acid
CID 65229065
3-amino-N-methyl-2-(methylamino)propanamide;2,3-bis(methylamino)propanoic acid;N-methyl-2,3-bis(methylamino)propanamide
CID 162000379
5-(2-acetamidoethylamino)-4-[[5-methoxy-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 174184455
4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane
CID 166081986

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid;ethane?
The IUPAC name of (4S)-5-[[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid;ethane (CID 144903478) is (4S)-5-[[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid;ethane.
What is the SMILES notation for (4S)-5-[[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid;ethane?
The canonical SMILES for (4S)-5-[[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid;ethane is CC.CC.CN[C@@H](CN)C(=O)NCC(NC(=O)[C@H](CCC(=O)O)NC)C(=O)O.
What is the InChIKey of (4S)-5-[[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid;ethane?
The InChIKey is QNJWMKJTLISOPI-GTNXYRRGSA-N. The full InChI is InChI=1S/C13H25N5O6.2C2H6/c1-15-7(3-4-10(19)20)12(22)18-9(13(23)24)6-17-11(21)8(5-14)16-2;2*1-2/h7-9,15-16H,3-6,14H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24);2*1-2H3/t7-,8-,9?;;/m0../s1.
What are the key properties of (4S)-5-[[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid;ethane?
(4S)-5-[[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid;ethane has a molecular weight of 407.51 g/mol, XLogP of -1.28, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid;ethane is sourced from PubChem (CID 144903478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).