(3S)-4-[2-[[4-[[2-[[2-[[2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid

C41H77N7O14 — CID 138731326

IUPAC(3S)-4-[2-[[4-[[2-[[2-[[2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid
SMILESCC(C)CC(NC(=O)C(NC(=O)C(NC(=O)COCCOCCNC(=O)COCCOCCN)C(C)C)C(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)O
InChIInChI=1S/C41H77N7O14/c1-24(2)18-29(31(49)20-33(51)44-28(9)39(56)45-30(19-25(3)4)32(50)21-36(54)55)46-40(57)38(27(7)8)48-41(58)37(26(5)6)47-35(53)23-62-17-15-60-13-11-43-34(52)22-61-16-14-59-12-10-42/h24-32,37-38,49-50H,10-23,42H2,1-9H3,(H,43,52)(H,44,51)(H,45,56)(H,46,57)(H,47,53)(H,48,58)(H,54,55)/t28?,29?,30?,31?,32-,37?,38?/m0/s1
InChIKeyKBXQMEPPIIODOE-WUESISEDSA-N
MW892.10 g/mol
LogP-1.44
Rot. Bonds35

About (3S)-4-[2-[[4-[[2-[[2-[[2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid

(3S)-4-[2-[[4-[[2-[[2-[[2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid (PubChem CID 138731326) has the molecular formula C41H77N7O14 and a molecular weight of 892.10 g/mol. Its IUPAC name is (3S)-4-[2-[[4-[[2-[[2-[[2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid.

Molecular Properties

Compound Name(3S)-4-[2-[[4-[[2-[[2-[[2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid
PubChem CID138731326
Molecular FormulaC41H77N7O14
Molecular Weight892.10 g/mol
Exact Mass891.55
IUPAC Name(3S)-4-[2-[[4-[[2-[[2-[[2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid
SMILESCC(C)CC(NC(=O)C(NC(=O)C(NC(=O)COCCOCCNC(=O)COCCOCCN)C(C)C)C(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)O
InChIInChI=1S/C41H77N7O14/c1-24(2)18-29(31(49)20-33(51)44-28(9)39(56)45-30(19-25(3)4)32(50)21-36(54)55)46-40(57)38(27(7)8)48-41(58)37(26(5)6)47-35(53)23-62-17-15-60-13-11-43-34(52)22-61-16-14-59-12-10-42/h24-32,37-38,49-50H,10-23,42H2,1-9H3,(H,43,52)(H,44,51)(H,45,56)(H,46,57)(H,47,53)(H,48,58)(H,54,55)/t28?,29?,30?,31?,32-,37?,38?/m0/s1
InChIKeyKBXQMEPPIIODOE-WUESISEDSA-N
XLogP-1.44
TPSA315.30 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds35
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.10
LogP ≤ 5-1.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3S)-4-[2-[[4-[[2-[[2-[[2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid with MolForge

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Related Compounds

azane;(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
CID 135397151
(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
CID 101285882
3-hydroxy-4-[2-[[3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoylamino]-6-methylheptanoic acid
CID 12940681
(3S,4S)-3-hydroxy-N-[(2S)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-oxooctan-4-yl]amino]-1-oxopropan-2-yl]-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide
CID 160954246
ethyl (3R,4R)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoate
CID 56845744
methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 162816382
3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid
CID 163018212
4-[2-[[1,3-dihydroxy-6-methyl-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]heptyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid
CID 20746128
5,5,5-trifluoro-3-hydroxy-4-[2-[[5,5,5-trifluoro-3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoylamino]pentanoic acid
CID 21146028
(3S,4S)-4-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]heptanamide
CID 118725175
(2S)-N-[(2S)-1-[(3-hydroxy-6-methyl-1-oxoheptan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 173329160
2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]-N-ethylacetamide
CID 123400101

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[[4-[[2-[[2-[[2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid?
The IUPAC name of (3S)-4-[2-[[4-[[2-[[2-[[2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid (CID 138731326) is (3S)-4-[2-[[4-[[2-[[2-[[2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid.
What is the SMILES notation for (3S)-4-[2-[[4-[[2-[[2-[[2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid?
The canonical SMILES for (3S)-4-[2-[[4-[[2-[[2-[[2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid is CC(C)CC(NC(=O)C(NC(=O)C(NC(=O)COCCOCCNC(=O)COCCOCCN)C(C)C)C(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S)-4-[2-[[4-[[2-[[2-[[2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid?
The InChIKey is KBXQMEPPIIODOE-WUESISEDSA-N. The full InChI is InChI=1S/C41H77N7O14/c1-24(2)18-29(31(49)20-33(51)44-28(9)39(56)45-30(19-25(3)4)32(50)21-36(54)55)46-40(57)38(27(7)8)48-41(58)37(26(5)6)47-35(53)23-62-17-15-60-13-11-43-34(52)22-61-16-14-59-12-10-42/h24-32,37-38,49-50H,10-23,42H2,1-9H3,(H,43,52)(H,44,51)(H,45,56)(H,46,57)(H,47,53)(H,48,58)(H,54,55)/t28?,29?,30?,31?,32-,37?,38?/m0/s1.
What are the key properties of (3S)-4-[2-[[4-[[2-[[2-[[2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid?
(3S)-4-[2-[[4-[[2-[[2-[[2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid has a molecular weight of 892.10 g/mol, XLogP of -1.44, 35 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[[4-[[2-[[2-[[2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid is sourced from PubChem (CID 138731326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).