(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid

C36H46FN5O6 — CID 131801082

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1ccccc1-2.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C30H32FNO4.C6H14N4O2/c1-18(2)29-26(15-14-22(33)16-23(34)17-27(35)36)28(20-10-12-21(31)13-11-20)25-9-5-7-19-6-3-4-8-24(19)30(25)32-29;7-4(5(11)12)2-1-3-10-6(8)9/h3-4,6,8,10-15,18,22-23,33-34H,5,7,9,16-17H2,1-2H3,(H,35,36);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/b15-14+;/t22-,23-;4-/m10/s1
InChIKeyHZNYMNMMEDLICN-JGAMZNNKSA-N
MW663.79 g/mol
LogP4.22
Rot. Bonds13

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 131801082) has the molecular formula C36H46FN5O6 and a molecular weight of 663.79 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID131801082
Molecular FormulaC36H46FN5O6
Molecular Weight663.79 g/mol
Exact Mass663.34
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1ccccc1-2.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C30H32FNO4.C6H14N4O2/c1-18(2)29-26(15-14-22(33)16-23(34)17-27(35)36)28(20-10-12-21(31)13-11-20)25-9-5-7-19-6-3-4-8-24(19)30(25)32-29;7-4(5(11)12)2-1-3-10-6(8)9/h3-4,6,8,10-15,18,22-23,33-34H,5,7,9,16-17H2,1-2H3,(H,35,36);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/b15-14+;/t22-,23-;4-/m10/s1
InChIKeyHZNYMNMMEDLICN-JGAMZNNKSA-N
XLogP4.22
TPSA218.37 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.79
LogP ≤ 54.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 131801082) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1ccccc1-2.NC(N)=NCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is HZNYMNMMEDLICN-JGAMZNNKSA-N. The full InChI is InChI=1S/C30H32FNO4.C6H14N4O2/c1-18(2)29-26(15-14-22(33)16-23(34)17-27(35)36)28(20-10-12-21(31)13-11-20)25-9-5-7-19-6-3-4-8-24(19)30(25)32-29;7-4(5(11)12)2-1-3-10-6(8)9/h3-4,6,8,10-15,18,22-23,33-34H,5,7,9,16-17H2,1-2H3,(H,35,36);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/b15-14+;/t22-,23-;4-/m10/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 663.79 g/mol, XLogP of 4.22, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 131801082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).