2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid

C22H43N7O6 — CID 175763022

IUPAC2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](N)CCN)C(=O)N[C@@H](CCN)C(=O)NCC(=O)O
InChIInChI=1S/C22H43N7O6/c1-12(2)9-16(28-19(32)14(25)5-7-23)22(35)29-17(10-13(3)4)21(34)27-15(6-8-24)20(33)26-11-18(30)31/h12-17H,5-11,23-25H2,1-4H3,(H,26,33)(H,27,34)(H,28,32)(H,29,35)(H,30,31)/t14-,15-,16+,17-/m0/s1
InChIKeyMBNGCFMFAGMILT-NXOAAHMSSA-N
MW501.63 g/mol
LogP-2.24
Rot. Bonds17

About 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid

2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid (PubChem CID 175763022) has the molecular formula C22H43N7O6 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid
PubChem CID175763022
Molecular FormulaC22H43N7O6
Molecular Weight501.63 g/mol
Exact Mass501.33
IUPAC Name2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](N)CCN)C(=O)N[C@@H](CCN)C(=O)NCC(=O)O
InChIInChI=1S/C22H43N7O6/c1-12(2)9-16(28-19(32)14(25)5-7-23)22(35)29-17(10-13(3)4)21(34)27-15(6-8-24)20(33)26-11-18(30)31/h12-17H,5-11,23-25H2,1-4H3,(H,26,33)(H,27,34)(H,28,32)(H,29,35)(H,30,31)/t14-,15-,16+,17-/m0/s1
InChIKeyMBNGCFMFAGMILT-NXOAAHMSSA-N
XLogP-2.24
TPSA231.76 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 5-2.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-[[1-[[1-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 19602387
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18306571
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18306354
2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 11763190
5-(carboxymethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18480863
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 22706542
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 134826185
2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 145457797
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoic acid
CID 175763026
2-[[2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid
CID 162358421
2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 22704955
3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18258541

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid (CID 175763022) is 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid is CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](N)CCN)C(=O)N[C@@H](CCN)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid?
The InChIKey is MBNGCFMFAGMILT-NXOAAHMSSA-N. The full InChI is InChI=1S/C22H43N7O6/c1-12(2)9-16(28-19(32)14(25)5-7-23)22(35)29-17(10-13(3)4)21(34)27-15(6-8-24)20(33)26-11-18(30)31/h12-17H,5-11,23-25H2,1-4H3,(H,26,33)(H,27,34)(H,28,32)(H,29,35)(H,30,31)/t14-,15-,16+,17-/m0/s1.
What are the key properties of 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid?
2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid has a molecular weight of 501.63 g/mol, XLogP of -2.24, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid is sourced from PubChem (CID 175763022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).