(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide;dihydrochloride

C16H33Cl2N5O3 — CID 90472143

IUPAC(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(N)=O.Cl.Cl
InChIInChI=1S/C16H31N5O3.2ClH/c1-10(2)13(14(19)22)20-15(23)12-7-5-9-21(12)16(24)11(18)6-3-4-8-17;;/h10-13H,3-9,17-18H2,1-2H3,(H2,19,22)(H,20,23);2*1H/t11-,12-,13-;;/m0../s1
InChIKeyCESXAQVAHAURQV-DUXBUTLISA-N
MW414.38 g/mol
LogP-0.10
Rot. Bonds9

About (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide;dihydrochloride

(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 90472143) has the molecular formula C16H33Cl2N5O3 and a molecular weight of 414.38 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide;dihydrochloride
PubChem CID90472143
Molecular FormulaC16H33Cl2N5O3
Molecular Weight414.38 g/mol
Exact Mass413.20
IUPAC Name(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(N)=O.Cl.Cl
InChIInChI=1S/C16H31N5O3.2ClH/c1-10(2)13(14(19)22)20-15(23)12-7-5-9-21(12)16(24)11(18)6-3-4-8-17;;/h10-13H,3-9,17-18H2,1-2H3,(H2,19,22)(H,20,23);2*1H/t11-,12-,13-;;/m0../s1
InChIKeyCESXAQVAHAURQV-DUXBUTLISA-N
XLogP-0.10
TPSA144.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2R)-1-[(2R)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 129360038
(2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 118063861
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18308241
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 102236985
(2S)-N-[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide
CID 71373881
(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-6-amino-2-(pentadecanoylamino)hexanoyl]pyrrolidine-2-carboxamide
CID 71738071
2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18308545
6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18252480
(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-6-aminohexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 11155998
6-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18310131
(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
CID 71404026
(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2,6-diamino-7-methyloctanoyl]pyrrolidine-2-carboxamide
CID 140529274

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide;dihydrochloride (CID 90472143) is (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide;dihydrochloride is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(N)=O.Cl.Cl.
What is the InChIKey of (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is CESXAQVAHAURQV-DUXBUTLISA-N. The full InChI is InChI=1S/C16H31N5O3.2ClH/c1-10(2)13(14(19)22)20-15(23)12-7-5-9-21(12)16(24)11(18)6-3-4-8-17;;/h10-13H,3-9,17-18H2,1-2H3,(H2,19,22)(H,20,23);2*1H/t11-,12-,13-;;/m0../s1.
What are the key properties of (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide;dihydrochloride?
(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 414.38 g/mol, XLogP of -0.10, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 90472143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).