(2S)-2-[[(1S)-5-[[3-[amino-[(Z)-5-fluoro-2-(methylideneamino)pent-1-enyl]amino]-5-carboxybenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C26H35FN6O10 — CID 71275723

IUPAC(2S)-2-[[(1S)-5-[[3-[amino-[(Z)-5-fluoro-2-(methylideneamino)pent-1-enyl]amino]-5-carboxybenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESC=N/C(=C\N(N)c1cc(C(=O)O)cc(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c1)CCCF
InChIInChI=1S/C26H35FN6O10/c1-29-17(5-4-9-27)14-33(28)18-12-15(11-16(13-18)23(37)38)22(36)30-10-3-2-6-19(24(39)40)31-26(43)32-20(25(41)42)7-8-21(34)35/h11-14,19-20H,1-10,28H2,(H,30,36)(H,34,35)(H,37,38)(H,39,40)(H,41,42)(H2,31,32,43)/b17-14-/t19-,20-/m0/s1
InChIKeyKUTAQLQDCCHARS-BRFCZWIWSA-N
MW610.60 g/mol
LogP1.33
Rot. Bonds20

About (2S)-2-[[(1S)-5-[[3-[amino-[(Z)-5-fluoro-2-(methylideneamino)pent-1-enyl]amino]-5-carboxybenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[[3-[amino-[(Z)-5-fluoro-2-(methylideneamino)pent-1-enyl]amino]-5-carboxybenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 71275723) has the molecular formula C26H35FN6O10 and a molecular weight of 610.60 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[3-[amino-[(Z)-5-fluoro-2-(methylideneamino)pent-1-enyl]amino]-5-carboxybenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[[3-[amino-[(Z)-5-fluoro-2-(methylideneamino)pent-1-enyl]amino]-5-carboxybenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID71275723
Molecular FormulaC26H35FN6O10
Molecular Weight610.60 g/mol
Exact Mass610.24
IUPAC Name(2S)-2-[[(1S)-5-[[3-[amino-[(Z)-5-fluoro-2-(methylideneamino)pent-1-enyl]amino]-5-carboxybenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESC=N/C(=C\N(N)c1cc(C(=O)O)cc(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c1)CCCF
InChIInChI=1S/C26H35FN6O10/c1-29-17(5-4-9-27)14-33(28)18-12-15(11-16(13-18)23(37)38)22(36)30-10-3-2-6-19(24(39)40)31-26(43)32-20(25(41)42)7-8-21(34)35/h11-14,19-20H,1-10,28H2,(H,30,36)(H,34,35)(H,37,38)(H,39,40)(H,41,42)(H2,31,32,43)/b17-14-/t19-,20-/m0/s1
InChIKeyKUTAQLQDCCHARS-BRFCZWIWSA-N
XLogP1.33
TPSA261.05 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.60
LogP ≤ 51.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 71275662
(2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300709
(2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300751
3-[4-[[3-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]-5-[[4-(2-carboxyethyl)phenyl]carbamoyl]benzoyl]amino]phenyl]-2-(carbamoylamino)propanoic acid;2-(carbamoylamino)pentanedioic acid
CID 144538766
2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 122616990
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
2-[[(1S)-1-carboxy-5-[[4-[3-[4-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]piperazine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperazine-1-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 122631304
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
CID 90695532
CID 90695532
2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 130459847
(2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]-3-methylbenzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]-3-methylbenzoyl]amino]pentyl]carbamoylamino]pentanedioic acid;molecular hydrogen
CID 163863832
2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145069075

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[3-[amino-[(Z)-5-fluoro-2-(methylideneamino)pent-1-enyl]amino]-5-carboxybenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[[3-[amino-[(Z)-5-fluoro-2-(methylideneamino)pent-1-enyl]amino]-5-carboxybenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 71275723) is (2S)-2-[[(1S)-5-[[3-[amino-[(Z)-5-fluoro-2-(methylideneamino)pent-1-enyl]amino]-5-carboxybenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[[3-[amino-[(Z)-5-fluoro-2-(methylideneamino)pent-1-enyl]amino]-5-carboxybenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[[3-[amino-[(Z)-5-fluoro-2-(methylideneamino)pent-1-enyl]amino]-5-carboxybenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is C=N/C(=C\N(N)c1cc(C(=O)O)cc(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c1)CCCF.
What is the InChIKey of (2S)-2-[[(1S)-5-[[3-[amino-[(Z)-5-fluoro-2-(methylideneamino)pent-1-enyl]amino]-5-carboxybenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is KUTAQLQDCCHARS-BRFCZWIWSA-N. The full InChI is InChI=1S/C26H35FN6O10/c1-29-17(5-4-9-27)14-33(28)18-12-15(11-16(13-18)23(37)38)22(36)30-10-3-2-6-19(24(39)40)31-26(43)32-20(25(41)42)7-8-21(34)35/h11-14,19-20H,1-10,28H2,(H,30,36)(H,34,35)(H,37,38)(H,39,40)(H,41,42)(H2,31,32,43)/b17-14-/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[[3-[amino-[(Z)-5-fluoro-2-(methylideneamino)pent-1-enyl]amino]-5-carboxybenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[[3-[amino-[(Z)-5-fluoro-2-(methylideneamino)pent-1-enyl]amino]-5-carboxybenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 610.60 g/mol, XLogP of 1.33, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[[3-[amino-[(Z)-5-fluoro-2-(methylideneamino)pent-1-enyl]amino]-5-carboxybenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 71275723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).