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

C38H46FN9O12 — CID 144538766

IUPAC3-[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
SMILESNC(=O)NC(CCC(=O)O)C(=O)O.NC(=O)NC(Cc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(CCC(=O)O)cc3)cc(N(N)/C=C(\N)CCCF)c2)cc1)C(=O)O
InChIInChI=1S/C32H36FN7O7.C6H10N2O5/c33-13-1-2-23(34)18-40(36)26-16-21(29(43)37-24-8-3-19(4-9-24)7-12-28(41)42)15-22(17-26)30(44)38-25-10-5-20(6-11-25)14-27(31(45)46)39-32(35)47;7-6(13)8-3(5(11)12)1-2-4(9)10/h3-6,8-11,15-18,27H,1-2,7,12-14,34,36H2,(H,37,43)(H,38,44)(H,41,42)(H,45,46)(H3,35,39,47);3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/b23-18-;
InChIKeyWJFYNGSTGTVXQH-XTMYEIJHSA-N
MW839.83 g/mol
LogP2.08
Rot. Bonds21

About 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

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 (PubChem CID 144538766) has the molecular formula C38H46FN9O12 and a molecular weight of 839.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID144538766
Molecular FormulaC38H46FN9O12
Molecular Weight839.83 g/mol
Exact Mass839.32
IUPAC Name3-[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
SMILESNC(=O)NC(CCC(=O)O)C(=O)O.NC(=O)NC(Cc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(CCC(=O)O)cc3)cc(N(N)/C=C(\N)CCCF)c2)cc1)C(=O)O
InChIInChI=1S/C32H36FN7O7.C6H10N2O5/c33-13-1-2-23(34)18-40(36)26-16-21(29(43)37-24-8-3-19(4-9-24)7-12-28(41)42)15-22(17-26)30(44)38-25-10-5-20(6-11-25)14-27(31(45)46)39-32(35)47;7-6(13)8-3(5(11)12)1-2-4(9)10/h3-6,8-11,15-18,27H,1-2,7,12-14,34,36H2,(H,37,43)(H,38,44)(H,41,42)(H,45,46)(H3,35,39,47);3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/b23-18-;
InChIKeyWJFYNGSTGTVXQH-XTMYEIJHSA-N
XLogP2.08
TPSA372.92 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.83
LogP ≤ 52.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-2-[4-[[3-[[4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71511775
(2S)-2-[[(1S)-1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71275726
(2S)-2-[[(1S)-2-[4-[[4-[3-[4-[[4-[(2S)-2-(carbamoylamino)-2-carboxyethyl]phenyl]carbamoyl]piperazine-1-carbonyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]piperazine-1-carbonyl]amino]phenyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid
CID 155358203
(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
(2S)-2-[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71275649
(2S)-2-(carbamoylamino)pentanedioic acid;3-(4-hydroxy-3-phosphanylphenyl)propanoic acid
CID 143672053
6-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]butanoylamino]hexanoic acid;2-(carbamoylamino)pentanedioic acid
CID 144538813
2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 122634162
(2S)-2-[[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]-methylcarbamoyl]amino]pentanedioic acid
CID 71275573
(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 70138871
(2S)-2-[[2-(4-benzamidophenyl)-4-methylpentanoyl]amino]-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 142041194
6-[[2-[6-[[4-(2-aminopropyl)phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carbamoylamino)hexanoic acid
CID 123803374

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)NC(CCC(=O)O)C(=O)O.NC(=O)NC(Cc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(CCC(=O)O)cc3)cc(N(N)/C=C(\N)CCCF)c2)cc1)C(=O)O.
What is the InChIKey of 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?
The InChIKey is WJFYNGSTGTVXQH-XTMYEIJHSA-N. The full InChI is InChI=1S/C32H36FN7O7.C6H10N2O5/c33-13-1-2-23(34)18-40(36)26-16-21(29(43)37-24-8-3-19(4-9-24)7-12-28(41)42)15-22(17-26)30(44)38-25-10-5-20(6-11-25)14-27(31(45)46)39-32(35)47;7-6(13)8-3(5(11)12)1-2-4(9)10/h3-6,8-11,15-18,27H,1-2,7,12-14,34,36H2,(H,37,43)(H,38,44)(H,41,42)(H,45,46)(H3,35,39,47);3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/b23-18-;.
What are the key properties of 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?
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 has a molecular weight of 839.83 g/mol, XLogP of 2.08, 21 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144538766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).