2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-propylamino]acetic acid

C25H44N6O8 — CID 146213569

IUPAC2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-propylamino]acetic acid
SMILESCCCC[C@H](NC(=O)CNC(=O)CNC(C)=O)C(=O)NCC(=O)NC(CC(C)C)C(=O)N(CCC)CC(=O)O
InChIInChI=1S/C25H44N6O8/c1-6-8-9-18(29-21(34)13-27-20(33)12-26-17(5)32)24(38)28-14-22(35)30-19(11-16(3)4)25(39)31(10-7-2)15-23(36)37/h16,18-19H,6-15H2,1-5H3,(H,26,32)(H,27,33)(H,28,38)(H,29,34)(H,30,35)(H,36,37)/t18-,19?/m0/s1
InChIKeySJHXJENUJBLXDE-OYKVQYDMSA-N
MW556.66 g/mol
LogP-1.12
Rot. Bonds19

About 2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-propylamino]acetic acid

2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-propylamino]acetic acid (PubChem CID 146213569) has the molecular formula C25H44N6O8 and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-propylamino]acetic acid
PubChem CID146213569
Molecular FormulaC25H44N6O8
Molecular Weight556.66 g/mol
Exact Mass556.32
IUPAC Name2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-propylamino]acetic acid
SMILESCCCC[C@H](NC(=O)CNC(=O)CNC(C)=O)C(=O)NCC(=O)NC(CC(C)C)C(=O)N(CCC)CC(=O)O
InChIInChI=1S/C25H44N6O8/c1-6-8-9-18(29-21(34)13-27-20(33)12-26-17(5)32)24(38)28-14-22(35)30-19(11-16(3)4)25(39)31(10-7-2)15-23(36)37/h16,18-19H,6-15H2,1-5H3,(H,26,32)(H,27,33)(H,28,38)(H,29,34)(H,30,35)(H,36,37)/t18-,19?/m0/s1
InChIKeySJHXJENUJBLXDE-OYKVQYDMSA-N
XLogP-1.12
TPSA203.11 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 5-1.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-propylamino]acetic acid with MolForge

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Related Compounds

2-[[2-(carbamoylamino)-4-methylpentanoyl]-propylamino]acetic acid
CID 61013419
2-[2-[[2-[[2-(azepane-1-carbonylamino)acetyl]amino]acetyl]amino]hexanoylamino]acetic acid
CID 143234670
2-[hexan-2-ylcarbamoyl(propyl)amino]acetic acid
CID 62198612
2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid
CID 123305118
2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid
CID 11394267
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid
CID 88862190
2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid
CID 101117017
2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid
CID 123182270
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18489219
2-[2-fluorohexanoyl(propyl)amino]acetic acid
CID 101279700
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 87526152
2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetic acid
CID 7009642

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-propylamino]acetic acid?
The IUPAC name of 2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-propylamino]acetic acid (CID 146213569) is 2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-propylamino]acetic acid is CCCC[C@H](NC(=O)CNC(=O)CNC(C)=O)C(=O)NCC(=O)NC(CC(C)C)C(=O)N(CCC)CC(=O)O.
What is the InChIKey of 2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-propylamino]acetic acid?
The InChIKey is SJHXJENUJBLXDE-OYKVQYDMSA-N. The full InChI is InChI=1S/C25H44N6O8/c1-6-8-9-18(29-21(34)13-27-20(33)12-26-17(5)32)24(38)28-14-22(35)30-19(11-16(3)4)25(39)31(10-7-2)15-23(36)37/h16,18-19H,6-15H2,1-5H3,(H,26,32)(H,27,33)(H,28,38)(H,29,34)(H,30,35)(H,36,37)/t18-,19?/m0/s1.
What are the key properties of 2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-propylamino]acetic acid?
2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-propylamino]acetic acid has a molecular weight of 556.66 g/mol, XLogP of -1.12, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-propylamino]acetic acid is sourced from PubChem (CID 146213569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).