4-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid

C27H38N6O18 — CID 177200663

IUPAC4-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid
SMILESCCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)CC(=O)O
InChIInChI=1S/C27H38N6O18/c1-3-16(34)29-11(5-18(37)38)24(48)31-13(7-20(41)42)26(50)33-15(9-22(45)46)27(51)32-14(8-21(43)44)25(49)30-12(6-19(39)40)23(47)28-10(2)4-17(35)36/h10-15H,3-9H2,1-2H3,(H,28,47)(H,29,34)(H,30,49)(H,31,48)(H,32,51)(H,33,50)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyJEDSCFKYOCJXBG-UHFFFAOYSA-N
MW734.62 g/mol
LogP-4.83
Rot. Bonds24

About 4-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid

4-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid (PubChem CID 177200663) has the molecular formula C27H38N6O18 and a molecular weight of 734.62 g/mol. Its IUPAC name is 4-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid.

Molecular Properties

Compound Name4-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid
PubChem CID177200663
Molecular FormulaC27H38N6O18
Molecular Weight734.62 g/mol
Exact Mass734.22
IUPAC Name4-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid
SMILESCCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)CC(=O)O
InChIInChI=1S/C27H38N6O18/c1-3-16(34)29-11(5-18(37)38)24(48)31-13(7-20(41)42)26(50)33-15(9-22(45)46)27(51)32-14(8-21(43)44)25(49)30-12(6-19(39)40)23(47)28-10(2)4-17(35)36/h10-15H,3-9H2,1-2H3,(H,28,47)(H,29,34)(H,30,49)(H,31,48)(H,32,51)(H,33,50)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyJEDSCFKYOCJXBG-UHFFFAOYSA-N
XLogP-4.83
TPSA398.40 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.62
LogP ≤ 5-4.83
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze 4-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid?
The IUPAC name of 4-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid (CID 177200663) is 4-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid.
What is the SMILES notation for 4-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid?
The canonical SMILES for 4-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid is CCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)CC(=O)O.
What is the InChIKey of 4-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid?
The InChIKey is JEDSCFKYOCJXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O18/c1-3-16(34)29-11(5-18(37)38)24(48)31-13(7-20(41)42)26(50)33-15(9-22(45)46)27(51)32-14(8-21(43)44)25(49)30-12(6-19(39)40)23(47)28-10(2)4-17(35)36/h10-15H,3-9H2,1-2H3,(H,28,47)(H,29,34)(H,30,49)(H,31,48)(H,32,51)(H,33,50)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46).
What are the key properties of 4-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid?
4-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid has a molecular weight of 734.62 g/mol, XLogP of -4.83, 24 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid is sourced from PubChem (CID 177200663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).