3-[3-[3-[3-[3-[[2-[4-[3-[3-[3-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]but-1-en-2-ylamino]-6-aminohexanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoic acid

C45H80N14O13 — CID 118085728

IUPAC3-[3-[3-[3-[3-[[2-[4-[3-[3-[3-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]but-1-en-2-ylamino]-6-aminohexanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoic acid
SMILESC=C(CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)C(CCCCN)NC(C)=O)NC(CCCCN)C(=O)NCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)O
InChIInChI=1S/C45H80N14O13/c1-31(9-21-48-35(61)10-22-49-36(62)11-23-50-39(65)14-26-54-42(68)17-29-57-45(72)34(59-32(2)60)8-4-6-20-47)58-33(7-3-5-19-46)44(71)56-28-16-41(67)53-25-13-38(64)51-24-12-37(63)52-27-15-40(66)55-30-18-43(69)70/h33-34,58H,1,3-30,46-47H2,2H3,(H,48,61)(H,49,62)(H,50,65)(H,51,64)(H,52,63)(H,53,67)(H,54,68)(H,55,66)(H,56,71)(H,57,72)(H,59,60)(H,69,70)
InChIKeyHBBZOULEIZIZNA-UHFFFAOYSA-N
MW1025.22 g/mol
LogP-4.63
Rot. Bonds43

About 3-[3-[3-[3-[3-[[2-[4-[3-[3-[3-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]but-1-en-2-ylamino]-6-aminohexanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoic acid

3-[3-[3-[3-[3-[[2-[4-[3-[3-[3-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]but-1-en-2-ylamino]-6-aminohexanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoic acid (PubChem CID 118085728) has the molecular formula C45H80N14O13 and a molecular weight of 1025.22 g/mol. Its IUPAC name is 3-[3-[3-[3-[3-[[2-[4-[3-[3-[3-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]but-1-en-2-ylamino]-6-aminohexanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[3-[3-[[2-[4-[3-[3-[3-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]but-1-en-2-ylamino]-6-aminohexanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoic acid
PubChem CID118085728
Molecular FormulaC45H80N14O13
Molecular Weight1025.22 g/mol
Exact Mass1024.60
IUPAC Name3-[3-[3-[3-[3-[[2-[4-[3-[3-[3-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]but-1-en-2-ylamino]-6-aminohexanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoic acid
SMILESC=C(CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)C(CCCCN)NC(C)=O)NC(CCCCN)C(=O)NCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)O
InChIInChI=1S/C45H80N14O13/c1-31(9-21-48-35(61)10-22-49-36(62)11-23-50-39(65)14-26-54-42(68)17-29-57-45(72)34(59-32(2)60)8-4-6-20-47)58-33(7-3-5-19-46)44(71)56-28-16-41(67)53-25-13-38(64)51-24-12-37(63)52-27-15-40(66)55-30-18-43(69)70/h33-34,58H,1,3-30,46-47H2,2H3,(H,48,61)(H,49,62)(H,50,65)(H,51,64)(H,52,63)(H,53,67)(H,54,68)(H,55,66)(H,56,71)(H,57,72)(H,59,60)(H,69,70)
InChIKeyHBBZOULEIZIZNA-UHFFFAOYSA-N
XLogP-4.63
TPSA421.47 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds43
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.22
LogP ≤ 5-4.63
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[3-[3-[[2-[4-[3-[3-[3-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]but-1-en-2-ylamino]-6-aminohexanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide
CID 72708054
(3S)-3-acetamido-4-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 134817017
(4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 15088312
3-(2-acetamidopent-4-enoylamino)propanoic acid
CID 129260462
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 102073607
2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid
CID 4646439
4-acetamido-5-oxo-5-(3-oxobutylamino)pentanoic acid
CID 89197770
2-acetamido-6-aminohexanoic acid;2-aminoacetic acid
CID 174935142
(2R)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoic acid;(2R)-2-aminopropanoic acid
CID 20637825
4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid
CID 157474298
3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride
CID 87503662
4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane
CID 166081986

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-[3-[[2-[4-[3-[3-[3-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]but-1-en-2-ylamino]-6-aminohexanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoic acid?
The IUPAC name of 3-[3-[3-[3-[3-[[2-[4-[3-[3-[3-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]but-1-en-2-ylamino]-6-aminohexanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoic acid (CID 118085728) is 3-[3-[3-[3-[3-[[2-[4-[3-[3-[3-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]but-1-en-2-ylamino]-6-aminohexanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-[3-[3-[3-[[2-[4-[3-[3-[3-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]but-1-en-2-ylamino]-6-aminohexanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-[3-[3-[3-[[2-[4-[3-[3-[3-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]but-1-en-2-ylamino]-6-aminohexanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoic acid is C=C(CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)C(CCCCN)NC(C)=O)NC(CCCCN)C(=O)NCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)O.
What is the InChIKey of 3-[3-[3-[3-[3-[[2-[4-[3-[3-[3-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]but-1-en-2-ylamino]-6-aminohexanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoic acid?
The InChIKey is HBBZOULEIZIZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80N14O13/c1-31(9-21-48-35(61)10-22-49-36(62)11-23-50-39(65)14-26-54-42(68)17-29-57-45(72)34(59-32(2)60)8-4-6-20-47)58-33(7-3-5-19-46)44(71)56-28-16-41(67)53-25-13-38(64)51-24-12-37(63)52-27-15-40(66)55-30-18-43(69)70/h33-34,58H,1,3-30,46-47H2,2H3,(H,48,61)(H,49,62)(H,50,65)(H,51,64)(H,52,63)(H,53,67)(H,54,68)(H,55,66)(H,56,71)(H,57,72)(H,59,60)(H,69,70).
What are the key properties of 3-[3-[3-[3-[3-[[2-[4-[3-[3-[3-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]but-1-en-2-ylamino]-6-aminohexanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoic acid?
3-[3-[3-[3-[3-[[2-[4-[3-[3-[3-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]but-1-en-2-ylamino]-6-aminohexanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoic acid has a molecular weight of 1025.22 g/mol, XLogP of -4.63, 43 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-[3-[[2-[4-[3-[3-[3-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]but-1-en-2-ylamino]-6-aminohexanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoic acid is sourced from PubChem (CID 118085728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).