(2S)-2-[[(1S)-5-[[(3Z,4Z)-3-(aminomethylidene)hepta-4,6-dienoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C20H30N4O8 — CID 130433128

IUPAC(2S)-2-[[(1S)-5-[[(3Z,4Z)-3-(aminomethylidene)hepta-4,6-dienoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESC=C/C=C\C(=C/N)CC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C20H30N4O8/c1-2-3-6-13(12-21)11-16(25)22-10-5-4-7-14(18(28)29)23-20(32)24-15(19(30)31)8-9-17(26)27/h2-3,6,12,14-15H,1,4-5,7-11,21H2,(H,22,25)(H,26,27)(H,28,29)(H,30,31)(H2,23,24,32)/b6-3-,13-12+/t14-,15-/m0/s1
InChIKeyGABHNURTEFOKKR-OSQCTDJQSA-N
MW454.48 g/mol
LogP0.32
Rot. Bonds16

About (2S)-2-[[(1S)-5-[[(3Z,4Z)-3-(aminomethylidene)hepta-4,6-dienoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[[(3Z,4Z)-3-(aminomethylidene)hepta-4,6-dienoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 130433128) has the molecular formula C20H30N4O8 and a molecular weight of 454.48 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[(3Z,4Z)-3-(aminomethylidene)hepta-4,6-dienoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[[(3Z,4Z)-3-(aminomethylidene)hepta-4,6-dienoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID130433128
Molecular FormulaC20H30N4O8
Molecular Weight454.48 g/mol
Exact Mass454.21
IUPAC Name(2S)-2-[[(1S)-5-[[(3Z,4Z)-3-(aminomethylidene)hepta-4,6-dienoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESC=C/C=C\C(=C/N)CC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C20H30N4O8/c1-2-3-6-13(12-21)11-16(25)22-10-5-4-7-14(18(28)29)23-20(32)24-15(19(30)31)8-9-17(26)27/h2-3,6,12,14-15H,1,4-5,7-11,21H2,(H,22,25)(H,26,27)(H,28,29)(H,30,31)(H2,23,24,32)/b6-3-,13-12+/t14-,15-/m0/s1
InChIKeyGABHNURTEFOKKR-OSQCTDJQSA-N
XLogP0.32
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 50.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-carboxy-5-(5-formamidopentanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 178180266
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126497411
(4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid
CID 170409546
2-[[(4Z,5Z)-4-ethylideneocta-5,7-dienoyl]amino]pentanedioic acid
CID 145377840
2-[[1-carboxy-5-[[8-[[1-(4-formamidobutylamino)-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 175746026
(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255
(2S)-2-[[(2R)-6-[(2-sulfanylacetyl)amino]hexan-2-yl]carbamoylamino]pentanedioic acid
CID 134198190
(2S)-2-[[(1S)-1-carboxy-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 139478746
(2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid
CID 163881420
2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 175122943

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[(3Z,4Z)-3-(aminomethylidene)hepta-4,6-dienoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[[(3Z,4Z)-3-(aminomethylidene)hepta-4,6-dienoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 130433128) is (2S)-2-[[(1S)-5-[[(3Z,4Z)-3-(aminomethylidene)hepta-4,6-dienoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[[(3Z,4Z)-3-(aminomethylidene)hepta-4,6-dienoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[[(3Z,4Z)-3-(aminomethylidene)hepta-4,6-dienoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is C=C/C=C\C(=C/N)CC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-5-[[(3Z,4Z)-3-(aminomethylidene)hepta-4,6-dienoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is GABHNURTEFOKKR-OSQCTDJQSA-N. The full InChI is InChI=1S/C20H30N4O8/c1-2-3-6-13(12-21)11-16(25)22-10-5-4-7-14(18(28)29)23-20(32)24-15(19(30)31)8-9-17(26)27/h2-3,6,12,14-15H,1,4-5,7-11,21H2,(H,22,25)(H,26,27)(H,28,29)(H,30,31)(H2,23,24,32)/b6-3-,13-12+/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[[(3Z,4Z)-3-(aminomethylidene)hepta-4,6-dienoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[[(3Z,4Z)-3-(aminomethylidene)hepta-4,6-dienoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 454.48 g/mol, XLogP of 0.32, 16 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[[(3Z,4Z)-3-(aminomethylidene)hepta-4,6-dienoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 130433128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).