4-[[(2S)-2-[[4-[[(2S)-1-(3-carboxypropylamino)-1-oxo-6-[(2-propan-2-yloxyacetyl)amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]-6-[(2-propan-2-yloxyacetyl)amino]hexanoyl]amino]butanoic acid

C34H60N6O12 — CID 167304069

IUPAC4-[[(2S)-2-[[4-[[(2S)-1-(3-carboxypropylamino)-1-oxo-6-[(2-propan-2-yloxyacetyl)amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]-6-[(2-propan-2-yloxyacetyl)amino]hexanoyl]amino]butanoic acid
SMILESCC(C)OCC(=O)NCCCC[C@H](NC(=O)CCC(=O)N[C@@H](CCCCNC(=O)COC(C)C)C(=O)NCCCC(=O)O)C(=O)NCCCC(=O)O
InChIInChI=1S/C34H60N6O12/c1-23(2)51-21-29(43)35-17-7-5-11-25(33(49)37-19-9-13-31(45)46)39-27(41)15-16-28(42)40-26(34(50)38-20-10-14-32(47)48)12-6-8-18-36-30(44)22-52-24(3)4/h23-26H,5-22H2,1-4H3,(H,35,43)(H,36,44)(H,37,49)(H,38,50)(H,39,41)(H,40,42)(H,45,46)(H,47,48)/t25-,26-/m0/s1
InChIKeyCTXWHJZRFSFBIG-UIOOFZCWSA-N
MW744.88 g/mol
LogP0.12
Rot. Bonds31

About 4-[[(2S)-2-[[4-[[(2S)-1-(3-carboxypropylamino)-1-oxo-6-[(2-propan-2-yloxyacetyl)amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]-6-[(2-propan-2-yloxyacetyl)amino]hexanoyl]amino]butanoic acid

4-[[(2S)-2-[[4-[[(2S)-1-(3-carboxypropylamino)-1-oxo-6-[(2-propan-2-yloxyacetyl)amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]-6-[(2-propan-2-yloxyacetyl)amino]hexanoyl]amino]butanoic acid (PubChem CID 167304069) has the molecular formula C34H60N6O12 and a molecular weight of 744.88 g/mol. Its IUPAC name is 4-[[(2S)-2-[[4-[[(2S)-1-(3-carboxypropylamino)-1-oxo-6-[(2-propan-2-yloxyacetyl)amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]-6-[(2-propan-2-yloxyacetyl)amino]hexanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[[4-[[(2S)-1-(3-carboxypropylamino)-1-oxo-6-[(2-propan-2-yloxyacetyl)amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]-6-[(2-propan-2-yloxyacetyl)amino]hexanoyl]amino]butanoic acid
PubChem CID167304069
Molecular FormulaC34H60N6O12
Molecular Weight744.88 g/mol
Exact Mass744.43
IUPAC Name4-[[(2S)-2-[[4-[[(2S)-1-(3-carboxypropylamino)-1-oxo-6-[(2-propan-2-yloxyacetyl)amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]-6-[(2-propan-2-yloxyacetyl)amino]hexanoyl]amino]butanoic acid
SMILESCC(C)OCC(=O)NCCCC[C@H](NC(=O)CCC(=O)N[C@@H](CCCCNC(=O)COC(C)C)C(=O)NCCCC(=O)O)C(=O)NCCCC(=O)O
InChIInChI=1S/C34H60N6O12/c1-23(2)51-21-29(43)35-17-7-5-11-25(33(49)37-19-9-13-31(45)46)39-27(41)15-16-28(42)40-26(34(50)38-20-10-14-32(47)48)12-6-8-18-36-30(44)22-52-24(3)4/h23-26H,5-22H2,1-4H3,(H,35,43)(H,36,44)(H,37,49)(H,38,50)(H,39,41)(H,40,42)(H,45,46)(H,47,48)/t25-,26-/m0/s1
InChIKeyCTXWHJZRFSFBIG-UIOOFZCWSA-N
XLogP0.12
TPSA267.66 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.88
LogP ≤ 50.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[(2S)-2-[[4-[[(2S)-1-(3-carboxypropylamino)-1-oxo-6-[(2-propan-2-yloxyacetyl)amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]-6-[(2-propan-2-yloxyacetyl)amino]hexanoyl]amino]butanoic acid with MolForge

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Related Compounds

2-methyl-N-[5-[(2-propan-2-yloxyacetyl)amino]pentyl]butanamide
CID 166845915
N-butyl-2,6-bis[(2-methoxyacetyl)amino]hexanamide
CID 159839160
2-methyl-N-[5-[(2-propan-2-yloxyacetyl)amino]pentyl]propanamide
CID 138728413
(2S)-6-amino-N-(4-propan-2-yloxybutyl)-2-(6-propan-2-yloxyhexanoylamino)hexanamide
CID 146328608
N-[4-[(2-propan-2-yloxyacetyl)amino]butyl]-2-sulfanylpropanamide
CID 166733071
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide
CID 158898054
7-[2-[2-[[6-[(11-amino-11-oxoundecyl)amino]-5-[[2-[2-[6-carboxy-5-(3-carboxypropanoylamino)-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-3-(3-carboxypropanoylamino)-4-oxoheptanoic acid
CID 161307094
N-(4-aminobutyl)-2-propan-2-yloxyacetamide
CID 112601737
N-[8-(methylamino)octyl]-2-propan-2-yloxyacetamide
CID 154671213
16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid
CID 88929631
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 138545383

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[4-[[(2S)-1-(3-carboxypropylamino)-1-oxo-6-[(2-propan-2-yloxyacetyl)amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]-6-[(2-propan-2-yloxyacetyl)amino]hexanoyl]amino]butanoic acid?
The IUPAC name of 4-[[(2S)-2-[[4-[[(2S)-1-(3-carboxypropylamino)-1-oxo-6-[(2-propan-2-yloxyacetyl)amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]-6-[(2-propan-2-yloxyacetyl)amino]hexanoyl]amino]butanoic acid (CID 167304069) is 4-[[(2S)-2-[[4-[[(2S)-1-(3-carboxypropylamino)-1-oxo-6-[(2-propan-2-yloxyacetyl)amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]-6-[(2-propan-2-yloxyacetyl)amino]hexanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2S)-2-[[4-[[(2S)-1-(3-carboxypropylamino)-1-oxo-6-[(2-propan-2-yloxyacetyl)amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]-6-[(2-propan-2-yloxyacetyl)amino]hexanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2S)-2-[[4-[[(2S)-1-(3-carboxypropylamino)-1-oxo-6-[(2-propan-2-yloxyacetyl)amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]-6-[(2-propan-2-yloxyacetyl)amino]hexanoyl]amino]butanoic acid is CC(C)OCC(=O)NCCCC[C@H](NC(=O)CCC(=O)N[C@@H](CCCCNC(=O)COC(C)C)C(=O)NCCCC(=O)O)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(2S)-2-[[4-[[(2S)-1-(3-carboxypropylamino)-1-oxo-6-[(2-propan-2-yloxyacetyl)amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]-6-[(2-propan-2-yloxyacetyl)amino]hexanoyl]amino]butanoic acid?
The InChIKey is CTXWHJZRFSFBIG-UIOOFZCWSA-N. The full InChI is InChI=1S/C34H60N6O12/c1-23(2)51-21-29(43)35-17-7-5-11-25(33(49)37-19-9-13-31(45)46)39-27(41)15-16-28(42)40-26(34(50)38-20-10-14-32(47)48)12-6-8-18-36-30(44)22-52-24(3)4/h23-26H,5-22H2,1-4H3,(H,35,43)(H,36,44)(H,37,49)(H,38,50)(H,39,41)(H,40,42)(H,45,46)(H,47,48)/t25-,26-/m0/s1.
What are the key properties of 4-[[(2S)-2-[[4-[[(2S)-1-(3-carboxypropylamino)-1-oxo-6-[(2-propan-2-yloxyacetyl)amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]-6-[(2-propan-2-yloxyacetyl)amino]hexanoyl]amino]butanoic acid?
4-[[(2S)-2-[[4-[[(2S)-1-(3-carboxypropylamino)-1-oxo-6-[(2-propan-2-yloxyacetyl)amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]-6-[(2-propan-2-yloxyacetyl)amino]hexanoyl]amino]butanoic acid has a molecular weight of 744.88 g/mol, XLogP of 0.12, 31 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[4-[[(2S)-1-(3-carboxypropylamino)-1-oxo-6-[(2-propan-2-yloxyacetyl)amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]-6-[(2-propan-2-yloxyacetyl)amino]hexanoyl]amino]butanoic acid is sourced from PubChem (CID 167304069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).